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Angiotensin I

Athanor · official

C62H89N17O14 · 1296.5 g/mol

IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

Also called AngI, angiotensin 1, renin product, angiotensinogen fragment, 10-residue peptide

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

Names and identifiers

IUPAC name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
Synonyms
AngI, angiotensin 1, renin product
+ 39 more

angiotensinogen fragment, 10-residue peptide, Pepsitensin, Human angiotensin I, Angiotensin I 5-isoleucine, DTXSID80866222, CHEBI:2718, Angiotensin I, 5-L-isoleucine-, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu, Leucine, N-(N-(N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-3-phenylalanyl)-L-histidyl)-, L-, BF-ANGIOTENSIN 1, RefChem:915854, DTXCID001511351, (2S)-2-(((2S)-2-(((2S)-2-(((2S)-1-((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-amino-3-carboxy-propanoyl)amino)-5-guanidino-pentanoyl)amino)-3-methyl-butanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-methyl-pentanoyl)amino)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carbonyl)amino)-3-phenyl-propanoyl)amino)-3-(1H-imidazol-5-yl)propanoyl)amino)-4-methyl-pentanoic acid, Proangiotensin, Angiotensin I, ile(5)-, 5-Ile-angiotensin I, Angiotensin I (rat), Angiotensin 1, Human, Angiotensin I (mouse), Angiotensin I (human, mouse, rat), ANGIOTENSIN I, HUMAN, Angiotensin I (human), Angiotensin 1 Human, C62H89N17O14, MFCD00167405, Angiotensin 1 (Human), Angiotensins; Angiotonin, AC1MIWSO, (Ile5)-Angiotensin I, (Ile5)-Ang I, L-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanyl-L-histidyl-L-leucine, 5-Isoleucine-angiotensin I, UNII-9C880YQG7C, 5-L-Isoleucine-angiotensin I, Angiotensin I, isoleucine(5)-, DRVYIHPFHL, Angiotensin I (Callithrix jacchus gene angt), orb320987

Molecular formula
C62H89N17O14
Empirical formula
C62H89N17O14
Molecular weight
1296.5 g/mol
Exact mass
1295.67749
CAS number
484-42-4
PubChem CID
3081372
Canonical SMILES
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)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)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)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/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
InChIKey
ORWYRWWVDCYOMK-HBZPZAIKSA-N
Molfile

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

Calculated

Heavy atoms
93
Rings
5
Aromatic rings
4
Fraction sp³ carbons (Fsp3)
0.52
H-bond donors
17 computed here · PubChem 16
H-bond acceptors
16 computed here · PubChem 18
Rotatable bonds
37
TPSA (Ų)
493.2 computed here · PubChem 496
Formal charge
0
XLogP3
-1.1 PubChem
Complexity
2550 PubChem
Stereocenters
11 definedCIP: C2: S · C10: S · C21: S · C28: S · C40: S · C41: S · C48: S · C61: S · C65: S · C76: S · C86: S
Double-bond geometry
None specified

Elemental analysis

  • C57.44%
  • H6.92%
  • N18.37%
  • O17.28%

Isotope pattern

100%1295.67875%1296.68031%1297.6838.9%1298.6862.0%1299.6881300.691

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
-1.12 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-4.9 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
6.24 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 1296.5
  • log P ≤ 5 (Crippen): -1.12
  • H-bond donors ≤ 5: 17
  • H-bond acceptors ≤ 10: 16

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: Acmec Biochemical, CymitQuimica, Thermo Fisher Scientific.

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]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.