N-(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide

• ChemBase ID: 133642
• Molecular Formular: C43H61N9O9S
• Molecular Mass: 880.06434
• Monoisotopic Mass: 879.43129558
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CN(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)CN(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N)Cc1ccccc1)C)Cc1ccccc1)C)CC(C)C
• InChI: InChI=1S/C43H61N9O9S/c1-26(2)22-32(41(59)48-29(38(45)56)20-21-62-5)47-37(55)25-51(3)43(61)34(24-28-14-10-7-11-15-28)52(4)42(60)33(23-27-12-8-6-9-13-27)50-40(58)31(16-18-35(44)53)49-39(57)30-17-19-36(54)46-30/h6-15,26,29-34H,16-25H2,1-5H3,(H2,44,53)(H2,45,56)(H,46,54)(H,47,55)(H,48,59)(H,49,57)(H,50,58)
• InChIKey: IEEBRBMEXFNVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide
• IUPAC Traditional name: N-(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}(methyl)carbamoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide
• Synonyms: pGlu-Gln-Phe-N-Methyl-Phe-Sar-Leu-Met-NH2; [pGlu5, N-Me-Phe8, Sar9]-Substance P Fragment 5-11

Database IDs

• CAS Number: 77128-69-9
• MDL Number: MFCD00133835
• PubChem SID: 162227919
• PubChem CID: 5054693

CALCULATED PROPERTIES

• Acid pKa: 11.000895
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -0.9790418
• LogD (pH = 7.4): -0.9791369
• Log P: -0.97904044
• Molar Refractivity: 231.6068 cm^3
• Polarizability: 90.34579 Å^3
• Polar Surface Area: 272.3 Å^2
• Rotatable Bonds: 25
• 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

Pharmacology Properties

• Gene Information: human ... TAC1(6863)

DETAILS

Sigma Aldrich - S8385

Biochem/physiol Actions
Substance P analog which is resistant to attack by a substance P degrading enzyme.