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

• ChemBase ID: 221802
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H19N5O3/c23-15(19-8-7-11-9-18-10-20-11)6-5-14-17(25)21-13-4-2-1-3-12(13)16(24)22-14/h1-4,9-10,14H,5-8H2,(H,18,20)(H,19,23)(H,21,25)(H,22,24)/t14-/m0/s1
• InChIKey: HXBYAXXQCKMBKI-AWEZNQCLSA-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-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164277712
• PubChem CID: 29148295

CALCULATED PROPERTIES

• Acid pKa: 11.996415
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.59566426
• LogD (pH = 7.4): 0.14139977
• Log P: 0.19343628
• Molar Refractivity: 92.0848 cm^3
• Polarizability: 34.19741 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