(2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]pentanediamide

• ChemBase ID: 129637
• Molecular Formular: C63H98N18O13S
• Molecular Mass: 1347.63002
• Monoisotopic Mass: 1346.72814629
• SMILES: O=C(N)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](N)CCCN=C(N)N)CCC2)CCCCN)CCC1)CCC(=O)N)CCC(=O)N)Cc1ccccc1)Cc1ccccc1)CC(C)C)CCSC
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}propyl]pentanediamide
• IUPAC Traditional name: substance P
• Synonyms: Substance P

Database IDs

• CAS Number: 33507-63-0
• PubChem SID: 162223926
• PubChem CID: 36511
• CHEMBL: 235363
• Chemspider ID: 33558
• MeSH Name: Substance+P
• Wikipedia Title: Substance_P

CALCULATED PROPERTIES

• Acid pKa: 10.151153
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -12.608651
• LogD (pH = 7.4): -10.490746
• Log P: -5.482724
• Molar Refractivity: 351.8485 cm^3
• Polarizability: 137.45898 Å^3
• Polar Surface Area: 519.13 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false