tert-butyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanamido)-3-carbamoylpropanamido]-3-phenylpropanoate

• ChemBase ID: 181346
• Molecular Formular: C31H38N6O7
• Molecular Mass: 606.66942
• Monoisotopic Mass: 606.28019759
• SMILES: C(=O)(NC(C(=O)OC(C)(C)C)Cc1ccccc1)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc1nc[nH]c1)CC(=O)N
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)OC(C)(C)C)Cc1ccccc1)CC(=O)N)Cc1c[nH]cn1)OCc1ccccc1
• InChI: InChI=1S/C31H38N6O7/c1-31(2,3)44-29(41)25(14-20-10-6-4-7-11-20)36-28(40)24(16-26(32)38)35-27(39)23(15-22-17-33-19-34-22)37-30(42)43-18-21-12-8-5-9-13-21/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H2,32,38)(H,33,34)(H,35,39)(H,36,40)(H,37,42)
• InChIKey: LYAGMCSCYXQWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanamido)-3-carbamoylpropanamido]-3-phenylpropanoate
• IUPAC Traditional name: tert-butyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanamido)-3-carbamoylpropanamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164237256
• PubChem CID: 3770089

CALCULATED PROPERTIES

• Acid pKa: 11.739181
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.7036731
• LogD (pH = 7.4): 1.4356802
• Log P: 1.4859668
• Molar Refractivity: 158.8194 cm^3
• Polarizability: 62.15794 Å^3
• Polar Surface Area: 194.6 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds