(1R,9R)-N-[(2S)-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 198211
• Molecular Formular: C28H37N5O6S
• Molecular Mass: 571.68828
• Monoisotopic Mass: 571.24645493
• SMILES: S(=O)(=O)(N1CCN(C(=O)[C@@H](NC(=O)N2C[C@@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)C(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H37N5O6S/c1-19(2)26(29-28(36)31-16-20-15-21(18-31)24-5-4-6-25(34)33(24)17-20)27(35)30-11-13-32(14-12-30)40(37,38)23-9-7-22(39-3)8-10-23/h4-10,19-21,26H,11-18H2,1-3H3,(H,29,36)/t20-,21-,26+/m1/s1
• InChIKey: RQRGENXAQWWVTN-YPCDYVTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-N-[(2S)-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1R,9R)-N-[(2S)-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164254121
• PubChem CID: 16399130

CALCULATED PROPERTIES

• Acid pKa: 14.325089
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32077846
• LogD (pH = 7.4): 0.320779
• Log P: 0.32077906
• Molar Refractivity: 151.7918 cm^3
• Polarizability: 58.240448 Å^3
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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