ethyl 4-[(2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamido]benzoate

• ChemBase ID: 197372
• Molecular Formular: C30H32N4O5
• Molecular Mass: 528.59888
• Monoisotopic Mass: 528.23727014
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(C(=O)OCC)cc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C30H32N4O5/c1-2-39-29(37)22-11-13-24(14-12-22)31-28(36)25(16-20-7-4-3-5-8-20)32-30(38)33-17-21-15-23(19-33)26-9-6-10-27(35)34(26)18-21/h3-14,21,23,25H,2,15-19H2,1H3,(H,31,36)(H,32,38)/t21-,23+,25+/m1/s1
• InChIKey: SHCLQYDJEBZSTH-VTZPFEBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamido]benzoate
• IUPAC Traditional name: ethyl 4-[(2S)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-3-phenylpropanamido]benzoate

Database IDs

• PubChem SID: 164253282
• PubChem CID: 1750979

CALCULATED PROPERTIES

• Acid pKa: 12.64639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7178798
• LogD (pH = 7.4): 2.7178776
• Log P: 2.71788
• Molar Refractivity: 150.3163 cm^3
• Polarizability: 55.903652 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds