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

• ChemBase ID: 195366
• Molecular Formular: C34H34N4O4
• Molecular Mass: 562.65816
• Monoisotopic Mass: 562.25800559
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(OCc5ccccc5)cc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C([C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H34N4O4/c39-32-13-7-12-31-27-18-26(21-38(31)32)20-37(22-27)34(41)36-30(19-24-8-3-1-4-9-24)33(40)35-28-14-16-29(17-15-28)42-23-25-10-5-2-6-11-25/h1-17,26-27,30H,18-23H2,(H,35,40)(H,36,41)/t26-,27+,30+/m1/s1
• InChIKey: ZHEZLIMAHCDETO-WWDWLDGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(benzyloxy)phenyl]-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-(benzyloxy)phenyl]-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: 164251276
• PubChem CID: 1748829

CALCULATED PROPERTIES

• Acid pKa: 13.565267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9243968
• LogD (pH = 7.4): 3.9243965
• Log P: 3.9243968
• Molar Refractivity: 164.6182 cm^3
• Polarizability: 61.73381 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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