tert-butyl N-(5-{[(1S)-5-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl)carbamate

• ChemBase ID: 162469
• Molecular Formular: C36H65N7O9S3
• Molecular Mass: 836.1378
• Monoisotopic Mass: 835.4005897
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)NCCSS(=O)(=O)C)NC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H65N7O9S3/c1-36(2,3)52-35(49)40-22-13-6-8-19-31(46)41-26(33(47)39-23-24-54-55(4,50)51)15-11-14-21-38-29(44)17-7-5-12-20-37-30(45)18-10-9-16-28-32-27(25-53-28)42-34(48)43-32/h26-28,32H,5-25H2,1-4H3,(H,37,45)(H,38,44)(H,39,47)(H,40,49)(H,41,46)(H2,42,43,48)/t26-,27-,28-,32-/m0/s1
• InChIKey: JRPSAHPEXFGSLV-OAJQQGRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-{[(1S)-5-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-{[(1S)-5-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-1-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl)carbamate
• Synonyms: 2-[N2-(N6-t-Boc-6-aminocaproyl)-N6-(6-biotinamidocaproy)-L -lysinylamido]ethyl Methanethiosulfonate

Database IDs

• PubChem SID: 162256604
• PubChem CID: 71314133

CALCULATED PROPERTIES

• Acid pKa: 12.311116
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 0.6911919
• LogD (pH = 7.4): 0.6911909
• Log P: 0.69119567
• Molar Refractivity: 214.8263 cm^3
• Polarizability: 85.195015 Å^3
• Polar Surface Area: 230.0 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Ethanol; Methanol,
• Apperance: Light Brown Powder