(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-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 215170
• Molecular Formular: C27H30N4O6S
• Molecular Mass: 538.6153
• Monoisotopic Mass: 538.1886057
• SMILES: S1(=O)(=O)C([C@H](N2C1CC2=O)C(=O)N[C@H](C(=O)NCc1cc(OC)ccc1)Cc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1N2C(=O)CC2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C27H30N4O6S/c1-27(2)24(31-22(32)13-23(31)38(27,35)36)26(34)30-21(12-17-15-28-20-10-5-4-9-19(17)20)25(33)29-14-16-7-6-8-18(11-16)37-3/h4-11,15,21,23-24,28H,12-14H2,1-3H3,(H,29,33)(H,30,34)/t21-,23?,24+/m0/s1
• InChIKey: SQAOLRBNCHCBJD-FYFGAKMPSA-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-[(3-methoxyphenyl)methyl]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-[(3-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164271080
• PubChem CID: 16405796

CALCULATED PROPERTIES

• Acid pKa: 12.102972
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.310699
• LogD (pH = 7.4): 1.3106915
• Log P: 1.3106991
• Molar Refractivity: 139.0121 cm^3
• Polarizability: 56.10494 Å^3
• Polar Surface Area: 137.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds