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

• ChemBase ID: 132809
• Molecular Formular: C41H57N9O9S
• Molecular Mass: 852.01118
• Monoisotopic Mass: 851.39999545
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=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)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N)Cc1ccccc1)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C41H57N9O9S/c1-24(2)20-30(40(58)47-27(36(43)54)18-19-60-3)46-35(53)23-44-37(55)31(21-25-10-6-4-7-11-25)49-41(59)32(22-26-12-8-5-9-13-26)50-39(57)29(14-16-33(42)51)48-38(56)28-15-17-34(52)45-28/h4-13,24,27-32H,14-23H2,1-3H3,(H2,42,51)(H2,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,58)(H,48,56)(H,49,59)(H,50,57)
• InChIKey: XDUVKSVLDVUFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56104-22-4
• MDL Number: MFCD00080128
• PubChem SID: 24899537; 162227086
• PubChem CID: 4351137

CALCULATED PROPERTIES

• Acid pKa: 11.015922
• H Acceptors: 9
• H Donor: 9
• LogD (pH = 5.5): -1.4263939
• LogD (pH = 7.4): -1.4264858
• Log P: -1.4263926
• Molar Refractivity: 221.8134 cm^3
• Polarizability: 86.681015 Å^3
• Polar Surface Area: 289.88 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

Product Information

• Purity: ≥95% (HPLC)