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

• ChemBase ID: 162109
• Molecular Formular: C39H49N5O5S2
• Molecular Mass: 731.96686
• Monoisotopic Mass: 731.31751169
• SMILES: C1S[C@@H](CCCCC(=O)NCCNC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)[C@H]2NC(=O)N[C@@H]12
• Canonical SMILES: O=C(NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C39H49N5O5S2/c1-38(2,3)49-37(48)43-31(35(46)41-24-23-40-33(45)22-14-13-21-32-34-30(25-50-32)42-36(47)44-34)26-51-39(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-32,34H,13-14,21-26H2,1-3H3,(H,40,45)(H,41,46)(H,43,48)(H2,42,44,47)/t30-,31-,32-,34-/m0/s1
• InChIKey: YNCRGAOYSJBHNS-SUGCFTRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(triphenylmethyl)sulfanyl]ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(triphenylmethyl)sulfanyl]ethyl]carbamate
• Synonyms: [(1R)-2-[[2-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl]amino]-2-oxo-1-[[(triphenylmethyl)thio]methyl]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Biotinyl-N'-(N-Boc-S-trityl)cysteinyl Ethylenediamine

Database IDs

• CAS Number: 508234-94-4
• PubChem SID: 162256244
• PubChem CID: 71314000

CALCULATED PROPERTIES

• Acid pKa: 13.210715
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 5.1759334
• LogD (pH = 7.4): 5.1759334
• Log P: 5.1759343
• Molar Refractivity: 204.4651 cm^3
• Polarizability: 79.52083 Å^3
• Polar Surface Area: 137.66 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B395450

Intermediate for the preparation of N-Biotinyl-N’-cysteinyl Ethylenediamine.