methyl (2S)-2-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}-3-phenylpropanoate

• ChemBase ID: 222342
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C22H23N3O5/c1-30-22(29)18(13-14-7-3-2-4-8-14)23-19(26)12-11-17-21(28)24-16-10-6-5-9-15(16)20(27)25-17/h2-10,17-18H,11-13H2,1H3,(H,23,26)(H,24,28)(H,25,27)/t17-,18-/m0/s1
• InChIKey: WNRQIPPPHSITPJ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164278252
• PubChem CID: 39377971

CALCULATED PROPERTIES

• Acid pKa: 11.770443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.117916
• LogD (pH = 7.4): 2.1178994
• Log P: 2.1179166
• Molar Refractivity: 110.3068 cm^3
• Polarizability: 41.815033 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds