(2S)-N-benzyl-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: 215679
• Molecular Formular: C26H28N4O5S
• Molecular Mass: 508.58932
• Monoisotopic Mass: 508.17804102
• SMILES: S1(=O)(=O)C([C@H](N2C1CC2=O)C(=O)N[C@H](C(=O)NCc1ccccc1)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)NCc1ccccc1
• InChI: InChI=1S/C26H28N4O5S/c1-26(2)23(30-21(31)13-22(30)36(26,34)35)25(33)29-20(24(32)28-14-16-8-4-3-5-9-16)12-17-15-27-19-11-7-6-10-18(17)19/h3-11,15,20,22-23,27H,12-14H2,1-2H3,(H,28,32)(H,29,33)/t20-,22?,23+/m0/s1
• InChIKey: BVLVIFMBEXJMPU-XLSWHLDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-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-benzyl-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: 164271589
• PubChem CID: 16406244

CALCULATED PROPERTIES

• Acid pKa: 12.204801
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4683703
• LogD (pH = 7.4): 1.4683644
• Log P: 1.4683703
• Molar Refractivity: 132.5489 cm^3
• Polarizability: 53.573734 Å^3
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds