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

• ChemBase ID: 207953
• Molecular Formular: C24H29N5O6S
• Molecular Mass: 515.58196
• Monoisotopic Mass: 515.18385467
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CSc1oc(nn1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CSc1nnc(o1)[C@@H](NC(=O)OC(C)(C)C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H29N5O6S/c1-13(25-22(32)35-24(2,3)4)20-27-28-23(34-20)36-12-19(30)29-11-17-15(10-18(29)21(31)33-5)14-8-6-7-9-16(14)26-17/h6-9,13,18,26H,10-12H2,1-5H3,(H,25,32)/t13-,18-/m0/s1
• InChIKey: UABGSVNDWOGHBM-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263863
• PubChem CID: 16402003

CALCULATED PROPERTIES

• Acid pKa: 12.787737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9529665
• LogD (pH = 7.4): 1.9529649
• Log P: 1.9529666
• Molar Refractivity: 133.7161 cm^3
• Polarizability: 52.30864 Å^3
• Polar Surface Area: 139.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds