(2S)-N-(4-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: 195252
• Molecular Formular: C24H30N4O4S
• Molecular Mass: 470.5844
• Monoisotopic Mass: 470.19877646
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)OC)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)OC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H30N4O4S/c1-32-19-8-6-18(7-9-19)25-23(30)20(10-11-33-2)26-24(31)27-13-16-12-17(15-27)21-4-3-5-22(29)28(21)14-16/h3-9,16-17,20H,10-15H2,1-2H3,(H,25,30)(H,26,31)/t16-,17+,20+/m1/s1
• InChIKey: PUAWZRLEUFTSBR-UWVAXJGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-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-(4-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: 164251162
• PubChem CID: 1748566

CALCULATED PROPERTIES

• Acid pKa: 13.713774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1950254
• LogD (pH = 7.4): 1.1950256
• Log P: 1.1950258
• Molar Refractivity: 132.4753 cm^3
• Polarizability: 49.32008 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