methyl (3S)-2-[2-({5-[(1S)-1-{[(tert-butoxy)carbonyl]amino}-2-methylbutyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 209958
• Molecular Formular: C27H35N5O6S
• Molecular Mass: 557.6617
• Monoisotopic Mass: 557.23080487
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CSc1oc(nn1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CSc1nnc(o1)[C@H](C(CC)C)NC(=O)OC(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H35N5O6S/c1-7-15(2)22(29-25(35)38-27(3,4)5)23-30-31-26(37-23)39-14-21(33)32-13-19-17(12-20(32)24(34)36-6)16-10-8-9-11-18(16)28-19/h8-11,15,20,22,28H,7,12-14H2,1-6H3,(H,29,35)/t15?,20-,22-/m0/s1
• InChIKey: JTZVFARWVVZSHR-RALLNDFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-[2-({5-[(1S)-1-{[(tert-butoxy)carbonyl]amino}-2-methylbutyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-[2-({5-[(1S)-1-[(tert-butoxycarbonyl)amino]-2-methylbutyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164265868
• PubChem CID: 16403045

CALCULATED PROPERTIES

• Acid pKa: 12.936154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2850304
• LogD (pH = 7.4): 3.2850294
• Log P: 3.2850304
• Molar Refractivity: 147.3127 cm^3
• Polarizability: 57.810894 Å^3
• Polar Surface Area: 139.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds