(2S)-N-[4-(benzyloxy)phenyl]-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: 196303
• Molecular Formular: C30H34N4O4S
• Molecular Mass: 546.68036
• Monoisotopic Mass: 546.23007659
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(OCc5ccccc5)cc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)OCc1ccccc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H34N4O4S/c1-39-15-14-26(29(36)31-24-10-12-25(13-11-24)38-20-21-6-3-2-4-7-21)32-30(37)33-17-22-16-23(19-33)27-8-5-9-28(35)34(27)18-22/h2-13,22-23,26H,14-20H2,1H3,(H,31,36)(H,32,37)/t22-,23+,26+/m1/s1
• InChIKey: WWIWOTSZQIEXPM-UMFSSWHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(benzyloxy)phenyl]-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-(benzyloxy)phenyl]-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: 164252213
• PubChem CID: 1800540

CALCULATED PROPERTIES

• Acid pKa: 13.689342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9194984
• LogD (pH = 7.4): 2.9194987
• Log P: 2.919499
• Molar Refractivity: 157.0879 cm^3
• Polarizability: 58.88777 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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