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

• ChemBase ID: 226444
• Molecular Formular: C24H22N4O5S
• Molecular Mass: 478.52028
• Monoisotopic Mass: 478.13109082
• SMILES: c1(nc(sc1CCc1ccccc1)NC(=O)CC1NC(=O)c2c(NC1=O)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1CCc1ccccc1)NC(=O)CC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C24H22N4O5S/c1-33-23(32)20-18(12-11-14-7-3-2-4-8-14)34-24(28-20)27-19(29)13-17-22(31)25-16-10-6-5-9-15(16)21(30)26-17/h2-10,17H,11-13H2,1H3,(H,25,31)(H,26,30)(H,27,28,29)
• InChIKey: SFGHNJSMCRZZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282354
• PubChem CID: 71692386

CALCULATED PROPERTIES

• Acid pKa: 10.769158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.1990256
• LogD (pH = 7.4): 4.1988516
• Log P: 4.199028
• Molar Refractivity: 127.7549 cm^3
• Polarizability: 47.232517 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