N-(diphenylmethyl)-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 182271
• Molecular Formular: C28H29N3O3
• Molecular Mass: 455.54816
• Monoisotopic Mass: 455.2208918
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC(c4ccccc4)c4ccccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H29N3O3/c32-25(29-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)14-15-26(33)30-17-20-16-23(19-30)24-12-7-13-27(34)31(24)18-20/h1-13,20,23,28H,14-19H2,(H,29,32)/t20-,23-/m0/s1
• InChIKey: LDARMWYGJSYVFJ-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diphenylmethyl)-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-(diphenylmethyl)-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164238181
• PubChem CID: 1803529

CALCULATED PROPERTIES

• Acid pKa: 13.444903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0803967
• LogD (pH = 7.4): 2.0803978
• Log P: 2.080398
• Molar Refractivity: 133.0018 cm^3
• Polarizability: 50.337437 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds