3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-2-(1H-indol-3-yl)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid

• ChemBase ID: 133119
• Molecular Formular: C37H45N5O8
• Molecular Mass: 687.7819
• Monoisotopic Mass: 687.32681343
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)Nc1ccc2c(cc(=O)oc2c1)C)NC(=O)CCC(=O)O
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@H](CC)C)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C37H45N5O8/c1-6-20(3)33(41-30(43)14-15-31(44)45)37(49)42-34(21(4)7-2)36(48)40-28(17-23-19-38-27-11-9-8-10-26(23)27)35(47)39-24-12-13-25-22(5)16-32(46)50-29(25)18-24/h8-13,16,18-21,28,33-34,38H,6-7,14-15,17H2,1-5H3,(H,39,47)(H,40,48)(H,41,43)(H,42,49)(H,44,45)/t20-,21-,28-,33-,34-/m0/s1
• InChIKey: DIQQFBVJYYDILY-DFXXCKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-2-(1H-indol-3-yl)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-2-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
• Synonyms: N-Succinyl-Ile-Ile-Trp-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 133525-12-9
• MDL Number: MFCD00133620
• PubChem SID: 162227396
• PubChem CID: 71308641

CALCULATED PROPERTIES

• Acid pKa: 4.3265247
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 2.7552264
• LogD (pH = 7.4): 1.0114505
• Log P: 3.9549866
• Molar Refractivity: 186.3778 cm^3
• Polarizability: 72.68444 Å^3
• Polar Surface Area: 195.79 Å^2
• Rotatable Bonds: 16
• 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