ethyl 4-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}benzoate

• ChemBase ID: 222507
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H21N3O5/c1-2-29-21(28)13-7-9-14(10-8-13)22-18(25)12-11-17-20(27)23-16-6-4-3-5-15(16)19(26)24-17/h3-10,17H,2,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t17-/m0/s1
• InChIKey: XFHABZIBOJQJEU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278417
• PubChem CID: 39378171

CALCULATED PROPERTIES

• Acid pKa: 12.015018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6468017
• LogD (pH = 7.4): 2.646792
• Log P: 2.646802
• Molar Refractivity: 108.6725 cm^3
• Polarizability: 39.942066 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