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

• ChemBase ID: 228112
• Molecular Formular: C21H24N4O5S
• Molecular Mass: 444.50406
• Monoisotopic Mass: 444.14674089
• SMILES: c1(c(sc(n1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1CC(C)C)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H24N4O5S/c1-11(2)10-15-17(20(29)30-3)25-21(31-15)24-16(26)9-8-14-19(28)22-13-7-5-4-6-12(13)18(27)23-14/h4-7,11,14H,8-10H2,1-3H3,(H,22,28)(H,23,27)(H,24,25,26)/t14-/m0/s1
• InChIKey: CDNWLHZDUDAXAM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284022
• PubChem CID: 71755229

CALCULATED PROPERTIES

• Acid pKa: 10.791164
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.640902
• LogD (pH = 7.4): 3.6407366
• Log P: 3.6409044
• Molar Refractivity: 116.9635 cm^3
• Polarizability: 43.28036 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds