methyl 2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 227978
• Molecular Formular: C20H22N4O5S
• Molecular Mass: 430.47748
• Monoisotopic Mass: 430.13109082
• SMILES: c1(c(sc(n1)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1CC(C)C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H22N4O5S/c1-10(2)8-14-16(19(28)29-3)24-20(30-14)23-15(25)9-13-18(27)21-12-7-5-4-6-11(12)17(26)22-13/h4-7,10,13H,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,24,25)/t13-/m0/s1
• InChIKey: NTCAUWYCZGOJQK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164283888
• PubChem CID: 71755097

CALCULATED PROPERTIES

• Acid pKa: 10.7696
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3522408
• LogD (pH = 7.4): 3.352067
• Log P: 3.3522432
• Molar Refractivity: 112.2085 cm^3
• Polarizability: 41.454384 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds