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

• ChemBase ID: 222453
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@@H]2NC(=O)c3c(NC2=O)cccc3)ccc1OC
• InChI: InChI=1S/C22H25N3O5/c1-29-18-9-7-14(13-19(18)30-2)11-12-23-20(26)10-8-17-22(28)24-16-6-4-3-5-15(16)21(27)25-17/h3-7,9,13,17H,8,10-12H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t17-/m0/s1
• InChIKey: AHQSHUFIOGQCQT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278363
• PubChem CID: 39378106

CALCULATED PROPERTIES

• Acid pKa: 12.0318985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9667399
• LogD (pH = 7.4): 1.9667307
• Log P: 1.9667404
• Molar Refractivity: 112.6342 cm^3
• Polarizability: 42.39675 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds