(2S)-N-cyclopentyl-2-{[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-3-methylpentanamide

• ChemBase ID: 213142
• Molecular Formular: C19H31N3O5S
• Molecular Mass: 413.53154
• Monoisotopic Mass: 413.19844211
• SMILES: S1(=O)(=O)C([C@@H](N2[C@H]1CC2=O)C(=O)N[C@H](C(=O)NC1CCCC1)C(CC)C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C
• InChI: InChI=1S/C19H31N3O5S/c1-5-11(2)15(17(24)20-12-8-6-7-9-12)21-18(25)16-19(3,4)28(26,27)14-10-13(23)22(14)16/h11-12,14-16H,5-10H2,1-4H3,(H,20,24)(H,21,25)/t11?,14-,15+,16+/m1/s1
• InChIKey: PQQLCFUYIOUZRY-JATSYGIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-2-{[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-3-methylpentanamide
• IUPAC Traditional name: (2S)-N-cyclopentyl-2-{[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl]formamido}-3-methylpentanamide

Database IDs

• PubChem SID: 164269052
• PubChem CID: 16404880

CALCULATED PROPERTIES

• Acid pKa: 12.21395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67557454
• LogD (pH = 7.4): 0.6755687
• Log P: 0.6755746
• Molar Refractivity: 102.2406 cm^3
• Polarizability: 41.44781 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds