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

• ChemBase ID: 227749
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H21N3O5/c1-29-14-8-6-13(7-9-14)18(25)12-22-19(26)11-10-17-21(28)23-16-5-3-2-4-15(16)20(27)24-17/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,28)(H,24,27)/t17-/m0/s1
• InChIKey: YOGCJHVSJFOGAV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283659
• PubChem CID: 71754869

CALCULATED PROPERTIES

• Acid pKa: 11.962844
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3434994
• LogD (pH = 7.4): 1.3434885
• Log P: 1.3434997
• Molar Refractivity: 106.7051 cm^3
• Polarizability: 39.945194 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds