(2S)-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)-N-(1-phenylethyl)propanamide

• ChemBase ID: 215672
• Molecular Formular: C27H30N4O5S
• Molecular Mass: 522.6159
• Monoisotopic Mass: 522.19369108
• SMILES: S1(=O)(=O)C([C@H](N2C1CC2=O)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)Cc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1N2C(=O)CC2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C27H30N4O5S/c1-16(17-9-5-4-6-10-17)29-25(33)21(13-18-15-28-20-12-8-7-11-19(18)20)30-26(34)24-27(2,3)37(35,36)23-14-22(32)31(23)24/h4-12,15-16,21,23-24,28H,13-14H2,1-3H3,(H,29,33)(H,30,34)/t16?,21-,23?,24+/m0/s1
• InChIKey: OIPATMUGKZSSKM-VHAOVJNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: (2S)-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)-N-(1-phenylethyl)propanamide

Database IDs

• PubChem SID: 164271582
• PubChem CID: 16406238

CALCULATED PROPERTIES

• Acid pKa: 12.23001
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8849453
• LogD (pH = 7.4): 1.8849397
• Log P: 1.8849454
• Molar Refractivity: 136.9677 cm^3
• Polarizability: 55.41168 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