3-{[1-({1-[2-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid

• ChemBase ID: 134371
• Molecular Formular: C34H39N5O9
• Molecular Mass: 661.70156
• Monoisotopic Mass: 661.27477785
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccccc1)C)C)CCC(=O)O
• InChI: InChI=1S/C34H39N5O9/c1-19-16-30(43)48-27-18-23(11-12-24(19)27)37-32(45)25(17-22-8-5-4-6-9-22)38-33(46)26-10-7-15-39(26)34(47)21(3)36-31(44)20(2)35-28(40)13-14-29(41)42/h4-6,8-9,11-12,16,18,20-21,25-26H,7,10,13-15,17H2,1-3H3,(H,35,40)(H,36,44)(H,37,45)(H,38,46)(H,41,42)
• InChIKey: FMVUZZZUYBXQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-({1-[2-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[1-({1-[2-({1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid
• Synonyms: N-Succinyl-Ala-Ala-Pro-Phe-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 88467-45-2
• MDL Number: MFCD00080246
• PubChem SID: 162228647; 24899855
• PubChem CID: 3618756

CALCULATED PROPERTIES

• Acid pKa: 4.0904903
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.49457863
• LogD (pH = 7.4): -2.176665
• Log P: 0.9282433
• Molar Refractivity: 173.0846 cm^3
• Polarizability: 66.22882 Å^3
• Polar Surface Area: 200.31 Å^2
• Rotatable Bonds: 13
• 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