(2S)-N-(3-methoxyphenyl)-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: 197864
• Molecular Formular: C24H30N4O4S
• Molecular Mass: 470.5844
• Monoisotopic Mass: 470.19877646
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(OC)ccc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cccc(c1)OC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H30N4O4S/c1-32-19-6-3-5-18(12-19)25-23(30)20(9-10-33-2)26-24(31)27-13-16-11-17(15-27)21-7-4-8-22(29)28(21)14-16/h3-8,12,16-17,20H,9-11,13-15H2,1-2H3,(H,25,30)(H,26,31)/t16-,17+,20+/m1/s1
• InChIKey: YNIABORVCYMMOY-UWVAXJGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methoxyphenyl)-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-methoxyphenyl)-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: 164253774
• PubChem CID: 1801779

CALCULATED PROPERTIES

• Acid pKa: 12.979667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1950254
• LogD (pH = 7.4): 1.1950247
• Log P: 1.1950258
• Molar Refractivity: 132.4753 cm^3
• Polarizability: 49.320835 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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