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

• ChemBase ID: 184549
• Molecular Formular: C37H38N6O4
• Molecular Mass: 630.73542
• Monoisotopic Mass: 630.29545373
• SMILES: n12c([C@H]3CN(C(=O)Nc4ccc(Cc5ccc(NC(=O)N6C[C@H]7c8n(c(=O)ccc8)CC(C6)C7)cc5)cc4)CC(C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CC2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N1CC2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C37H38N6O4/c44-34-5-1-3-32-28-16-26(20-42(32)34)18-40(22-28)36(46)38-30-11-7-24(8-12-30)15-25-9-13-31(14-10-25)39-37(47)41-19-27-17-29(23-41)33-4-2-6-35(45)43(33)21-27/h1-14,26-29H,15-23H2,(H,38,46)(H,39,47)/t26?,27?,28-,29+
• InChIKey: QCLBQLGFAMGFRW-FZDFQQAASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240459
• PubChem CID: 16396007

CALCULATED PROPERTIES

• Acid pKa: 13.325658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5941234
• LogD (pH = 7.4): 2.5941231
• Log P: 2.5941236
• Molar Refractivity: 186.9312 cm^3
• Polarizability: 67.63275 Å^3
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds