benzyl (2S)-2-[(2R)-2-[(4R)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(benzylsulfanyl)propanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 166875
• Molecular Formular: C51H56N4O10S
• Molecular Mass: 917.07614
• Monoisotopic Mass: 916.37171501
• SMILES: C(C[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)CC[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CSCc1ccccc1
• InChI: InChI=1S/C51H56N4O10S/c56-46(30-29-44(49(59)63-33-39-20-8-2-9-21-39)55-51(61)65-35-41-24-12-4-13-25-41)53-45(37-66-36-42-26-14-5-15-27-42)47(57)54-43(48(58)62-32-38-18-6-1-7-19-38)28-16-17-31-52-50(60)64-34-40-22-10-3-11-23-40/h1-15,18-27,43-45H,16-17,28-37H2,(H,52,60)(H,53,56)(H,54,57)(H,55,61)/t43-,44+,45-/m0/s1
• InChIKey: WKITTXXOKHCFMV-BKXXXTAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-[(2R)-2-[(4R)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(benzylsulfanyl)propanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: benzyl (2S)-2-[(2R)-2-[(4R)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanamido]-3-(benzylsulfanyl)propanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoate
• Synonyms: N,N-Dibenzyloxycarbonyl-S,O,O-tri-benzyl-L-γ-glutamyl-L-cysteinyl-L-lysine

Database IDs

• PubChem SID: 162261008
• PubChem CID: 71315916

CALCULATED PROPERTIES

• Acid pKa: 11.817864
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 7.9854116
• LogD (pH = 7.4): 7.985397
• Log P: 7.9854116
• Molar Refractivity: 250.3572 cm^3
• Polarizability: 98.188385 Å^3
• Polar Surface Area: 187.46 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D416995

Protected trapping agent.