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

• ChemBase ID: 226214
• Molecular Formular: C21H22N4O5
• Molecular Mass: 410.42318
• Monoisotopic Mass: 410.15901982
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NC(=O)C
• InChI: InChI=1S/C21H22N4O5/c1-12(26)22-13-7-9-18(30-2)17(11-13)23-19(27)10-8-16-21(29)24-15-6-4-3-5-14(15)20(28)25-16/h3-7,9,11,16H,8,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,29)(H,25,28)/t16-/m1/s1
• InChIKey: CAHCSKYSFVWEFV-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282124
• PubChem CID: 71692179

CALCULATED PROPERTIES

• Acid pKa: 11.851896
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3665558
• LogD (pH = 7.4): 1.3665415
• Log P: 1.366556
• Molar Refractivity: 113.2248 cm^3
• Polarizability: 41.096756 Å^3
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds