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

• ChemBase ID: 197378
• Molecular Formular: C23H27N5O5
• Molecular Mass: 453.49098
• Monoisotopic Mass: 453.20121899
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C
• InChI: InChI=1S/C23H27N5O5/c1-14(2)21(22(30)24-17-6-8-18(9-7-17)28(32)33)25-23(31)26-11-15-10-16(13-26)19-4-3-5-20(29)27(19)12-15/h3-9,14-16,21H,10-13H2,1-2H3,(H,24,30)(H,25,31)/t15-,16+,21+/m1/s1
• InChIKey: QNPHUSFICUOBCF-XFQAVAEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-N-(4-nitrophenyl)-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)-3-methyl-N-(4-nitrophenyl)-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: 164253288
• PubChem CID: 16398951

CALCULATED PROPERTIES

• Acid pKa: 12.652003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5287474
• LogD (pH = 7.4): 1.5287458
• Log P: 1.528748
• Molar Refractivity: 125.2437 cm^3
• Polarizability: 45.65217 Å^3
• Polar Surface Area: 127.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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