2-amino-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide

• ChemBase ID: 132037
• Molecular Formular: C41H60N10O9S
• Molecular Mass: 869.0417
• Monoisotopic Mass: 868.42654455
• 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)C(CCC(=O)N)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)N)N)CCC(=O)N)Cc1ccccc1)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C41H60N10O9S/c1-24(2)20-30(40(59)48-28(36(45)55)18-19-61-3)47-35(54)23-46-38(57)31(21-25-10-6-4-7-11-25)50-41(60)32(22-26-12-8-5-9-13-26)51-39(58)29(15-17-34(44)53)49-37(56)27(42)14-16-33(43)52/h4-13,24,27-32H,14-23,42H2,1-3H3,(H2,43,52)(H2,44,53)(H2,45,55)(H,46,57)(H,47,54)(H,48,59)(H,49,56)(H,50,60)(H,51,58)
• InChIKey: FHHJIELOJQJHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51165-09-4
• PubChem SID: 162226314
• PubChem CID: 15608415

CALCULATED PROPERTIES

• Acid pKa: 11.629733
• H Acceptors: 10
• H Donor: 10
• LogD (pH = 5.5): -4.6062646
• LogD (pH = 7.4): -2.912488
• Log P: -2.2755275
• Molar Refractivity: 226.8355 cm^3
• Polarizability: 88.9266 Å^3
• Polar Surface Area: 329.89 Å^2
• Rotatable Bonds: 28
• 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