(2S)-N-(3,5-dimethoxyphenyl)-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: 197313
• Molecular Formular: C25H32N4O5S
• Molecular Mass: 500.61038
• Monoisotopic Mass: 500.20934114
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(cc(c4)OC)OC)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cc(OC)cc(c1)OC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O5S/c1-33-19-10-18(11-20(12-19)34-2)26-24(31)21(7-8-35-3)27-25(32)28-13-16-9-17(15-28)22-5-4-6-23(30)29(22)14-16/h4-6,10-12,16-17,21H,7-9,13-15H2,1-3H3,(H,26,31)(H,27,32)/t16-,17+,21+/m1/s1
• InChIKey: KDERFFSXHGPMLQ-WWMYMODYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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: 164253223
• PubChem CID: 1750874

CALCULATED PROPERTIES

• Acid pKa: 12.6887865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0373541
• LogD (pH = 7.4): 1.0373523
• Log P: 1.0373545
• Molar Refractivity: 138.9385 cm^3
• Polarizability: 51.856915 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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