N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase ID: 228214
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O3/c27-19(22-11-5-10-18-23-15-8-3-4-9-16(15)24-18)12-17-21(29)25-14-7-2-1-6-13(14)20(28)26-17/h1-4,6-9,17H,5,10-12H2,(H,22,27)(H,23,24)(H,25,29)(H,26,28)/t17-/m1/s1
• InChIKey: PTMWYZVDMSJLQO-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284124
• PubChem CID: 71755329

CALCULATED PROPERTIES

• Acid pKa: 11.615535
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3522793
• LogD (pH = 7.4): 1.5857598
• Log P: 1.589859
• Molar Refractivity: 107.8897 cm^3
• Polarizability: 41.640285 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds