benzyl N-{2-[(2S)-2-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 106379
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C21H29N3O5/c1-15(2)11-17(13-25)23-20(27)18-9-6-10-24(18)19(26)12-22-21(28)29-14-16-7-4-3-5-8-16/h3-5,7-8,13,15,17-18H,6,9-12,14H2,1-2H3,(H,22,28)(H,23,27)/t17-,18-/m0/s1
• InChIKey: CCFFHMCNXMESPP-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{2-[(2S)-2-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: benzyl N-{2-[(2S)-2-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate
• Synonyms: Z-Gly-Pro-Leu-CHO; Z-GPL-CHO; Z-Gly-Pro-Leu-Aldehyde

Database IDs

• PubChem SID: 162105423
• PubChem CID: 25108592

CALCULATED PROPERTIES

• Acid pKa: 12.618886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3102567
• LogD (pH = 7.4): 1.3102545
• Log P: 1.3102568
• Molar Refractivity: 106.7155 cm^3
• Polarizability: 41.659813 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true