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

• ChemBase ID: 221953
• Molecular Formular: C21H23N3O6
• Molecular Mass: 413.42382
• Monoisotopic Mass: 413.15868547
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CC[C@@H]2NC(=O)c3c(NC2=O)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C21H23N3O6/c1-28-16-10-12(11-17(29-2)19(16)30-3)22-18(25)9-8-15-21(27)23-14-7-5-4-6-13(14)20(26)24-15/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t15-/m0/s1
• InChIKey: UCQOQWYXVZZKTF-HNNXBMFYSA-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-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164277863
• PubChem CID: 39377469

CALCULATED PROPERTIES

• Acid pKa: 12.026275
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.813503
• LogD (pH = 7.4): 1.8134935
• Log P: 1.8135031
• Molar Refractivity: 111.2882 cm^3
• Polarizability: 41.265194 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds