methyl 2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanamido)-3-carbamoylpropanamido]-4-methylpentanamido}acetate

• ChemBase ID: 182752
• Molecular Formular: C27H37N7O8
• Molecular Mass: 587.62478
• Monoisotopic Mass: 587.27036118
• SMILES: C(=O)(NC(C(=O)NCC(=O)OC)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc1nc[nH]c1)CC(=O)N
• Canonical SMILES: COC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)CC(=O)N)CC(C)C
• InChI: InChI=1S/C27H37N7O8/c1-16(2)9-19(24(37)30-13-23(36)41-3)32-26(39)21(11-22(28)35)33-25(38)20(10-18-12-29-15-31-18)34-27(40)42-14-17-7-5-4-6-8-17/h4-8,12,15-16,19-21H,9-11,13-14H2,1-3H3,(H2,28,35)(H,29,31)(H,30,37)(H,32,39)(H,33,38)(H,34,40)
• InChIKey: IEJJQYIOWNZILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238662
• PubChem CID: 3699015

CALCULATED PROPERTIES

• Acid pKa: 11.613728
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.857786
• LogD (pH = 7.4): -1.1257851
• Log P: -1.0754923
• Molar Refractivity: 146.8719 cm^3
• Polarizability: 57.576385 Å^3
• Polar Surface Area: 223.7 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds