tert-butyl N-[(1R)-1-{[(2S)-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase ID: 198485
• Molecular Formular: C28H36N4O5
• Molecular Mass: 508.60924
• Monoisotopic Mass: 508.26857027
• SMILES: n12c([C@H]3CN(C(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc4ccccc4)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O5/c1-18(26(35)31-15-20-13-21(17-31)23-11-8-12-24(33)32(23)16-20)29-25(34)22(14-19-9-6-5-7-10-19)30-27(36)37-28(2,3)4/h5-12,18,20-22H,13-17H2,1-4H3,(H,29,34)(H,30,36)/t18-,20-,21+,22+/m0/s1
• InChIKey: WYVWTHZRFCANJT-VXSCBNMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-{[(2S)-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-{[(2S)-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate

Database IDs

• PubChem SID: 164254395
• PubChem CID: 5581444

CALCULATED PROPERTIES

• Acid pKa: 12.548165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5866277
• LogD (pH = 7.4): 1.5866251
• Log P: 1.5866278
• Molar Refractivity: 141.1372 cm^3
• Polarizability: 53.72819 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds