(2S)-2-[(6-methoxy-1H-indol-2-yl)formamido]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 221172
• Molecular Formular: C18H20N4O3S2
• Molecular Mass: 404.5064
• Monoisotopic Mass: 404.09768252
• SMILES: c1([nH]c2c(c1)ccc(c2)OC)C(=O)N[C@H](C(=O)Nc1nccs1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1nccs1)NC(=O)c1cc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C18H20N4O3S2/c1-25-12-4-3-11-9-15(20-14(11)10-12)17(24)21-13(5-7-26-2)16(23)22-18-19-6-8-27-18/h3-4,6,8-10,13,20H,5,7H2,1-2H3,(H,21,24)(H,19,22,23)/t13-/m0/s1
• InChIKey: WDLFXOTXPHEZRD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6-methoxy-1H-indol-2-yl)formamido]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-[(6-methoxy-1H-indol-2-yl)formamido]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

Database IDs

• PubChem SID: 164277082
• PubChem CID: 42507299

CALCULATED PROPERTIES

• Acid pKa: 10.568287
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.38417
• LogD (pH = 7.4): 2.383895
• Log P: 2.3841746
• Molar Refractivity: 108.0865 cm^3
• Polarizability: 41.7532 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds