(2S)-N-(4-butylphenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide

• ChemBase ID: 196739
• Molecular Formular: C31H36N4O3
• Molecular Mass: 512.64254
• Monoisotopic Mass: 512.27874103
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)CCCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C31H36N4O3/c1-2-3-8-22-13-15-26(16-14-22)32-30(37)27(18-23-9-5-4-6-10-23)33-31(38)34-19-24-17-25(21-34)28-11-7-12-29(36)35(28)20-24/h4-7,9-16,24-25,27H,2-3,8,17-21H2,1H3,(H,32,37)(H,33,38)/t24-,25+,27+/m1/s1
• InChIKey: PCAZNNXKBHZKGO-OBDYRVMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-butylphenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-(4-butylphenyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-3-phenylpropanamide

Database IDs

• PubChem SID: 164252649
• PubChem CID: 1749499

CALCULATED PROPERTIES

• Acid pKa: 13.449627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2047224
• LogD (pH = 7.4): 4.204722
• Log P: 4.2047224
• Molar Refractivity: 152.3866 cm^3
• Polarizability: 56.91505 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds