N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-{[1-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}pentanamide

• ChemBase ID: 132232
• Molecular Formular: C39H53N7O7S
• Molecular Mass: 763.94582
• Monoisotopic Mass: 763.37271807
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1)CC(C)C
• InChI: InChI=1S/C39H53N7O7S/c1-24(2)21-29(36(50)42-27(34(40)48)18-20-54-3)44-38(52)32-15-10-19-46(32)39(53)31(23-26-13-8-5-9-14-26)45-37(51)30(22-25-11-6-4-7-12-25)43-35(49)28-16-17-33(47)41-28/h4-9,11-14,24,27-32H,10,15-23H2,1-3H3,(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)
• InChIKey: UUZURPUIMYJOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-{[1-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}pentanamide
• IUPAC Traditional name: N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-{[1-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}pentanamide
• Synonyms: Septide; pGlu-Phe-Phe-Pro-Leu-Met-NH2; [pGlu6, Pro9]-Substance P fragment 6-11

Database IDs

• CAS Number: 79775-19-2
• MDL Number: MFCD00076800
• PubChem SID: 162226509
• PubChem CID: 22179237

CALCULATED PROPERTIES

• Acid pKa: 11.1239805
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 1.1116486
• LogD (pH = 7.4): 1.1115769
• Log P: 1.1116495
• Molar Refractivity: 204.0864 cm^3
• Polarizability: 79.77249 Å^3
• Polar Surface Area: 208.9 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - S6764

Biochem/physiol Actions
A potent and selective NK-1 tachykinin receptor agonist.