(2S)-N-(3-chlorophenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 197295
• Molecular Formular: C23H27ClN4O3
• Molecular Mass: 442.93848
• Monoisotopic Mass: 442.17716842
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(Cl)ccc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1cccc(c1)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27ClN4O3/c1-14(2)21(22(30)25-18-6-3-5-17(24)10-18)26-23(31)27-11-15-9-16(13-27)19-7-4-8-20(29)28(19)12-15/h3-8,10,14-16,21H,9,11-13H2,1-2H3,(H,25,30)(H,26,31)/t15-,16+,21+/m1/s1
• InChIKey: CNOURMPNACFXJB-XFQAVAEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253205
• PubChem CID: 1750824

CALCULATED PROPERTIES

• Acid pKa: 13.015421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.192808
• LogD (pH = 7.4): 2.1928074
• Log P: 2.1928086
• Molar Refractivity: 122.7238 cm^3
• Polarizability: 45.61872 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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