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

• ChemBase ID: 183246
• Molecular Formular: C30H43N7O8
• Molecular Mass: 629.70452
• Monoisotopic Mass: 629.31731137
• SMILES: C(=O)(NC(C(=O)NCC(=O)OC(C)(C)C)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc1nc[nH]c1)CC(=O)N
• Canonical SMILES: CC(CC(C(=O)NCC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)OCc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C30H43N7O8/c1-18(2)11-21(26(40)33-15-25(39)45-30(3,4)5)35-28(42)23(13-24(31)38)36-27(41)22(12-20-14-32-17-34-20)37-29(43)44-16-19-9-7-6-8-10-19/h6-10,14,17-18,21-23H,11-13,15-16H2,1-5H3,(H2,31,38)(H,32,34)(H,33,40)(H,35,42)(H,36,41)(H,37,43)
• InChIKey: RGJSHXRXZBWHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239156
• PubChem CID: 3497903

CALCULATED PROPERTIES

• Acid pKa: 11.671716
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.8038264
• LogD (pH = 7.4): -0.07182233
• Log P: -0.02153259
• Molar Refractivity: 160.6775 cm^3
• Polarizability: 63.05973 Å^3
• Polar Surface Area: 223.7 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds