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

• ChemBase ID: 222231
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)OC
• InChI: InChI=1S/C20H21N3O5/c1-27-12-7-9-17(28-2)16(11-12)21-18(24)10-8-15-20(26)22-14-6-4-3-5-13(14)19(25)23-15/h3-7,9,11,15H,8,10H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t15-/m0/s1
• InChIKey: UMGALNSCMOHUTB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278141
• PubChem CID: 39377826

CALCULATED PROPERTIES

• Acid pKa: 11.821735
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9711742
• LogD (pH = 7.4): 1.9711589
• Log P: 1.9711745
• Molar Refractivity: 104.825 cm^3
• Polarizability: 38.718777 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds