(2S)-N-(9-ethyl-9H-carbazol-3-yl)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 197964
• Molecular Formular: C31H35N5O3S
• Molecular Mass: 557.7063
• Monoisotopic Mass: 557.24606101
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc5c(n(c6c5cccc6)CC)cc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C31H35N5O3S/c1-3-35-27-8-5-4-7-23(27)24-16-22(11-12-28(24)35)32-30(38)25(13-14-40-2)33-31(39)34-17-20-15-21(19-34)26-9-6-10-29(37)36(26)18-20/h4-12,16,20-21,25H,3,13-15,17-19H2,1-2H3,(H,32,38)(H,33,39)/t20-,21+,25+/m1/s1
• InChIKey: YMXFPSAOPVBHIN-CZSZKKDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(9-ethyl-9H-carbazol-3-yl)-4-(methylsulfanyl)-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-(9-ethylcarbazol-3-yl)-4-(methylsulfanyl)-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: 164253874
• PubChem CID: 1752082

CALCULATED PROPERTIES

• Acid pKa: 13.10475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0508206
• LogD (pH = 7.4): 3.05082
• Log P: 3.0508208
• Molar Refractivity: 163.0716 cm^3
• Polarizability: 63.08924 Å^3
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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