benzyl N-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl}carbamate

• ChemBase ID: 189680
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)OCc4ccccc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H29N3O4/c32-26-13-7-12-25-23-14-22(17-31(25)26)16-30(18-23)27(33)24(15-20-8-3-1-4-9-20)29-28(34)35-19-21-10-5-2-6-11-21/h1-13,22-24H,14-19H2,(H,29,34)
• InChIKey: IVQRYWBHHHEZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl}carbamate
• IUPAC Traditional name: benzyl N-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl}carbamate

Database IDs

• PubChem SID: 164245590
• PubChem CID: 16397348

CALCULATED PROPERTIES

• Acid pKa: 13.5249195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7936602
• LogD (pH = 7.4): 2.79366
• Log P: 2.7936604
• Molar Refractivity: 134.6468 cm^3
• Polarizability: 51.033688 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds