2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide

• ChemBase ID: 228232
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H19N3O5/c1-28-13-8-6-12(7-9-13)17(24)11-21-18(25)10-16-20(27)22-15-5-3-2-4-14(15)19(26)23-16/h2-9,16H,10-11H2,1H3,(H,21,25)(H,22,27)(H,23,26)/t16-/m0/s1
• InChIKey: GACDTKXRRWYXKO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide

Database IDs

• PubChem SID: 164284142
• PubChem CID: 71755347

CALCULATED PROPERTIES

• Acid pKa: 11.932541
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0548383
• LogD (pH = 7.4): 1.0548265
• Log P: 1.0548384
• Molar Refractivity: 101.9501 cm^3
• Polarizability: 38.113014 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds