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

• ChemBase ID: 204839
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)26-20(13-17-8-5-4-6-9-17)23(30)27-14-18-12-19(16-27)21-10-7-11-22(29)28(21)15-18/h4-11,18-20H,12-16H2,1-3H3,(H,26,31)/t18-,19+,20+/m1/s1
• InChIKey: QEEFTXLJLJSBLO-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-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: tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-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: 164260749
• PubChem CID: 1770560

CALCULATED PROPERTIES

• Acid pKa: 13.599798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1231468
• LogD (pH = 7.4): 2.1231465
• Log P: 2.1231468
• Molar Refractivity: 123.8398 cm^3
• Polarizability: 46.976078 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds