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

• ChemBase ID: 208370
• Molecular Formular: C27H29N5O5S
• Molecular Mass: 535.61466
• Monoisotopic Mass: 535.18894005
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(S(=O)(=O)N)cc4)Cc4ccccc4)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)S(=O)(=O)N)Cc1ccccc1
• InChI: InChI=1S/C27H29N5O5S/c28-38(36,37)22-11-9-21(10-12-22)29-26(34)23(14-18-5-2-1-3-6-18)30-27(35)31-15-19-13-20(17-31)24-7-4-8-25(33)32(24)16-19/h1-12,19-20,23H,13-17H2,(H,29,34)(H,30,35)(H2,28,36,37)/t19-,20+,23+/m1/s1
• InChIKey: IMXIPLSGEPZDIJ-QTEQDKRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264280
• PubChem CID: 1783643

CALCULATED PROPERTIES

• Acid pKa: 10.267585
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.96361905
• LogD (pH = 7.4): 0.96310407
• Log P: 0.9636258
• Molar Refractivity: 145.7003 cm^3
• Polarizability: 54.9456 Å^3
• Polar Surface Area: 141.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds