(2S)-N-(4-ethoxyphenyl)-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: 197928
• Molecular Formular: C25H32N4O4S
• Molecular Mass: 484.61098
• Monoisotopic Mass: 484.21442652
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)OCC)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)OCC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O4S/c1-3-33-20-9-7-19(8-10-20)26-24(31)21(11-12-34-2)27-25(32)28-14-17-13-18(16-28)22-5-4-6-23(30)29(22)15-17/h4-10,17-18,21H,3,11-16H2,1-2H3,(H,26,31)(H,27,32)/t17-,18+,21+/m1/s1
• InChIKey: CNJVTKLXIFJIFR-LQWHRVPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 164253838
• PubChem CID: 1801952

CALCULATED PROPERTIES

• Acid pKa: 13.699368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5518334
• LogD (pH = 7.4): 1.5518335
• Log P: 1.5518337
• Molar Refractivity: 137.2239 cm^3
• Polarizability: 51.156734 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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