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Substance P

Athanor · official

C63H98N18O13S · 1347.6 g/mol

IUPAC name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

Also called SP, neurokinin 1 agonist, tachykinin, pain neuropeptide, 11-residue peptide

Hormones
Open in Athanor
The structure of Substance P
Drawn from its SMILES with RDKit
Harmful or irritantWarningHarmful if swallowed · Harmful in contact with skin · Harmful if inhaled

Names and identifiers

IUPAC name
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Synonyms
SP, neurokinin 1 agonist, tachykinin
+ 38 more

pain neuropeptide, 11-residue peptide, Neurokinin P, Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2, Neuropeptide sp-1, Sh-oligopeptide-73, Substance p (1-11), 675VGV5J1D, Euler-Gaddum Substance P, Euler Gaddum Substance P, RefChem:389292, Substance P, Hypothalamic, Substance P, Euler-Gaddum, SP(1-11), 251-545-8, (2S)-2-(((2S)-1-((2S)-6-amino-2-(((2S)-1-((2S)-2-amino-5-(diaminomethylideneamino)pentanoyl)pyrrolidine-2-carbonyl)amino)hexanoyl)pyrrolidine-2-carbonyl)amino)-N-((2S)-5-amino-1-(((2S)-1-(((2S)-1-((2-(((2S)-1-(((2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-oxoethyl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-1,5-dioxopentan-2-yl)pentanediamide, (2S)-2-((2R)-2-(((2S)-1-((2S)-6-amino-2-(((2R)-1-((2S)-2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl)formamido)hexanoyl)pyrrolidin-2-yl)formamido)-4-carbamoylbutanamido)-N-((1R)-1-(((1R)-1-(((((1R)-1-(((1S)-1-carbamoyl-3-(methylsulfanyl)propyl)carbamoyl)-3-methylbutyl)carbamoyl)methyl)carbamoyl)-2-phenylethyl)carbamoyl)-2-phenylethyl)pentanediamide, Substance P acetate salt, CHEMBL235363, C63H98N18O13S, CCRIS 7229, ARG-PRO-LYS-PRO-GLN-GLN-PHE-PHE-GLY-LEU-MET-NH2 3ACOH 5H2O, EINECS 251-545-8, UNII-675VGV5J1D, substance-P, Substanz-P, Neurokinin-1, Substance P?, Neurokinin P TFA, [3H]-substance P, [125I]-substance P, tachykinin substance P (SP), GTPL2098, GTPL3805, GTPL3835, H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2, orb1296757, SCHEMBL1116347

Molecular formula
C63H98N18O13S
Empirical formula
C63H98N18O13S
Molecular weight
1347.6 g/mol
Exact mass
1346.72815
CAS number
33507-63-0
PubChem CID
36511
Canonical SMILES
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N
Isomeric SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
ADNPLDHMAVUMIW-CUZNLEPHSA-N
Molfile

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

Calculated

Heavy atoms
95
Rings
4
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.59
H-bond donors
16 computed here · PubChem 15
H-bond acceptors
17
Rotatable bonds
42
TPSA (Ų)
516.6 computed here · PubChem 544
Formal charge
0
XLogP3
-2.3 PubChem
Complexity
2620 PubChem
Stereocenters
10 definedCIP: C2: S · C16: S · C20: S · C32: S · C36: S · C45: S · C54: S · C65: S · C80: S · C88: S
Double-bond geometry
None specified

Elemental analysis

  • C56.15%
  • H7.33%
  • N18.71%
  • O15.43%
  • S2.38%

Isotope pattern

100%1346.72877%1347.73137%1348.73313%1349.7343.6%1350.7351351.7371352.738

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
-3.5 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.31 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
6.12 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 1347.66
  • log P ≤ 5 (Crippen): -3.5
  • H-bond donors ≤ 5: 16
  • H-bond acceptors ≤ 10: 17

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

Warning

From European Chemicals Agency (ECHA). Source [1].

  • Harmful or irritant
  • H302Harmful if swallowed
  • H312Harmful in contact with skin
  • H332Harmful if inhaled

Precautionary statements: P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Safety data sheets on the supplier’s page: eMolecules, Smolecule, MuseChem.

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

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · 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.