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Angiotensin II

Athanor · official

C50H71N13O12 · 1046.2 g/mol

IUPAC name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Also called AngII, angiotensin 2, vasoconstrictor peptide, 8-residue peptide

Hormones
Open in Athanor
The structure of Angiotensin II
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Synonyms
AngII, angiotensin 2, vasoconstrictor peptide
+ 39 more

8-residue peptide, Human angiotensin II, Angiotensin II (human), Ang II, 5-L-Isoleucineangiotensin II, 5-Isoleucine-angiotensin II, Angiotensin II (mouse), Asp-Arg-Val-Tyr-Ile-His-Pro-Phe, 1-8-Angiotensin I, Isoleucine5-angiotensin II, angiotensine II, Angiotensina II, Angiotensin II (human type), Delivert, LJPC-501, Angiotensinum II, M089EFU921, 5 L Isoleucine Angiotensin II, ANG-(1-8)Octapeptide, Valyl(5)-Angiotensin II, Isoleucine(5)-Angiotensin, Isoleucyl(5)-Angiotensin II, Angiotensin II, Valine(5)-, 5-L-Isoleucine Angiotensin II, Angiotensin-(1-8) Octapeptide, DTXSID4036778, Angiotensin II, 5-L-Isoleucine, Angiotensin II, Isoleucine(5)-, (3S)-3-amino-3-(((1S)-1-(((1S)-1-(((1S)-1-(((1S,2S)-1-(((2S)-1-((2S)-2-(((1S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)carbamoyl)-2-methylbutyl)carbamoyl)-2-(4-hydroxyphenyl)ethyl)carbamoyl)-2-methylpropyl)carbamoyl)-4-((diaminomethylidene)amino)butyl)carbamoyl)propanoic acid, (3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid, RefChem:56778, Therapeutic Angiotensin II, CHEBI:48432, C01CX09, (3S)-3-amino-4-(((2S)-1-(((2S)-1-(((2S)-1-(((2S,3S)-1-(((2S)-1-((2S)-2-(((1S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-4-oxobutanoic acid, (3S)-3-amino-4-(((2S)-5-(diaminomethylideneamino)-1-(((2S)-1-(((2S)-1-(((2S,3S)-1-(((2S)-1-((2S)-2-(((2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-1-oxopentan-2-yl)amino)-4-oxobutanoic acid, Angiotensin II human, Hypertensin, Giapreza

Molecular formula
C50H71N13O12
Empirical formula
C50H71N13O12
Molecular weight
1046.2 g/mol
Exact mass
1045.53451
CAS number
11128-99-7
PubChem CID
172198
Canonical SMILES
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N
Isomeric SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKey
CZGUSIXMZVURDU-JZXHSEFVSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
75
Rings
4
Aromatic rings
3
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
14 computed here · PubChem 13
H-bond acceptors
13 computed here · PubChem 15
Rotatable bonds
29
TPSA (Ų)
406.3 computed here · PubChem 409
Formal charge
0
XLogP3
-1.7 PubChem
Complexity
1980 PubChem
Stereocenters
9 definedCIP: C2: S · C10: S · C21: S · C28: S · C40: S · C41: S · C48: S · C61: S · C65: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C57.40%
  • H6.84%
  • N17.41%
  • O18.35%

Isotope pattern

100%1045.53460%1046.53720%1047.5404.9%1048.5431049.5451050.548

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.11 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.88 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.37 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 1046.2
  • log P ≤ 5 (Crippen): -1.11
  • H-bond donors ≤ 5: 14
  • H-bond acceptors ≤ 10: 13

Breaks 3 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: ChemoSapiens, 001Chemical, Accela ChemBio Inc..

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.