(2S)-N-cyclohexyl-2-{[(2R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 215065
• Molecular Formular: C25H32N4O5S
• Molecular Mass: 500.61038
• Monoisotopic Mass: 500.20934114
• SMILES: S1(=O)(=O)C([C@H](N2C1CC2=O)C(=O)N[C@H](C(=O)NC1CCCCC1)Cc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1N2C(=O)CC2S(=O)(=O)C1(C)C)NC1CCCCC1
• InChI: InChI=1S/C25H32N4O5S/c1-25(2)22(29-20(30)13-21(29)35(25,33)34)24(32)28-19(23(31)27-16-8-4-3-5-9-16)12-15-14-26-18-11-7-6-10-17(15)18/h6-7,10-11,14,16,19,21-22,26H,3-5,8-9,12-13H2,1-2H3,(H,27,31)(H,28,32)/t19-,21?,22+/m0/s1
• InChIKey: VTSDQSJBKBMGIY-KFEBLCFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-2-{[(2R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: (2S)-N-cyclohexyl-2-{[(2R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-3-(1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164270975
• PubChem CID: 16405709

CALCULATED PROPERTIES

• Acid pKa: 12.259878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5431677
• LogD (pH = 7.4): 1.5431625
• Log P: 1.5431677
• Molar Refractivity: 128.9505 cm^3
• Polarizability: 52.47488 Å^3
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds