1,5-dibenzyl 2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}pentanedioate

• ChemBase ID: 184772
• Molecular Formular: C43H54N4O12
• Molecular Mass: 818.90846
• Monoisotopic Mass: 818.37382319
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NC(C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C43H54N4O12/c1-28(45-38(51)34(47-40(53)58-42(2,3)4)24-29-18-20-32(21-19-29)57-41(54)59-43(5,6)7)37(50)44-25-35(48)46-33(39(52)56-27-31-16-12-9-13-17-31)22-23-36(49)55-26-30-14-10-8-11-15-30/h8-21,28,33-34H,22-27H2,1-7H3,(H,44,50)(H,45,51)(H,46,48)(H,47,53)/t28-,33?,34?/m0/s1
• InChIKey: XGCYPRYKAOGFEQ-YVQFMFTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl 2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl 2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}pentanedioate

Database IDs

• PubChem SID: 164240682
• PubChem CID: 16396081

CALCULATED PROPERTIES

• Acid pKa: 11.624089
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 5.0594864
• LogD (pH = 7.4): 5.0594635
• Log P: 5.0594864
• Molar Refractivity: 213.503 cm^3
• Polarizability: 84.14031 Å^3
• Polar Surface Area: 213.76 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds