3-({2-[(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-benzoylphenyl)formamido]hexanamido]ethyl}disulfanyl)propanoic acid

• ChemBase ID: 161289
• Molecular Formular: C41H56N6O8S3
• Molecular Mass: 857.11374
• Monoisotopic Mass: 856.33217578
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(cc1)C(=O)c1ccccc1)C(=O)NCCSSCCC(=O)O
• Canonical SMILES: O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)NCCSSCCC(=O)O)NC(=O)c1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C41H56N6O8S3/c48-34(15-5-2-9-22-42-35(49)16-7-6-14-33-37-32(27-56-33)46-41(55)47-37)43-23-10-8-13-31(40(54)44-24-26-58-57-25-21-36(50)51)45-39(53)30-19-17-29(18-20-30)38(52)28-11-3-1-4-12-28/h1,3-4,11-12,17-20,31-33,37H,2,5-10,13-16,21-27H2,(H,42,49)(H,43,48)(H,44,54)(H,45,53)(H,50,51)(H2,46,47,55)/t31-,32-,33-,37-/m0/s1
• InChIKey: SKQAAYPADXTEQF-GIOIUPFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-benzoylphenyl)formamido]hexanamido]ethyl}disulfanyl)propanoic acid
• IUPAC Traditional name: 3-({2-[(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(4-benzoylphenyl)formamido]hexanamido]ethyl}disulfanyl)propanoic acid
• Synonyms: 2-{N2-[Nα-Benzoylbenzoicamido-N6-6-biotinamidocaproyl]lysinylamido}ethyl-2'-carboxylethyl Disulfide

Database IDs

• PubChem SID: 162255424
• PubChem CID: 71313705

CALCULATED PROPERTIES

• Acid pKa: 4.0239997
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 1.6364667
• LogD (pH = 7.4): -0.022183415
• Log P: 3.1230164
• Molar Refractivity: 229.5461 cm^3
• Polarizability: 88.86527 Å^3
• Polar Surface Area: 211.9 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Methanol
• Apperance: Off-White Powder