5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[3-(6-methoxy-5-{4-[(2E)-3-(5-nitrothiophen-2-yl)prop-2-enamido]benzenesulfonamido}pyrazin-2-yl)propyl]pentanamide

• ChemBase ID: 162071
• Molecular Formular: C31H36N8O8S3
• Molecular Mass: 744.86134
• Monoisotopic Mass: 744.18182315
• SMILES: c1(ncc(nc1OC)CCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NS(=O)(=O)c1ccc(cc1)NC(=O)/C=C/c1ccc(s1)[N+](=O)[O-]
• Canonical SMILES: COc1nc(CCCNC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)cnc1NS(=O)(=O)c1ccc(cc1)NC(=O)/C=C/c1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C31H36N8O8S3/c1-47-30-29(38-50(45,46)22-12-8-19(9-13-22)34-26(41)14-10-21-11-15-27(49-21)39(43)44)33-17-20(35-30)5-4-16-32-25(40)7-3-2-6-24-28-23(18-48-24)36-31(42)37-28/h8-15,17,23-24,28H,2-7,16,18H2,1H3,(H,32,40)(H,33,38)(H,34,41)(H2,36,37,42)/b14-10+/t23-,24-,28-/m0/s1
• InChIKey: ORGNRECJJHHLDZ-LXDOCUKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[3-(6-methoxy-5-{4-[(2E)-3-(5-nitrothiophen-2-yl)prop-2-enamido]benzenesulfonamido}pyrazin-2-yl)propyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[3-(6-methoxy-5-{4-[(2E)-3-(5-nitrothiophen-2-yl)prop-2-enamido]benzenesulfonamido}pyrazin-2-yl)propyl]pentanamide
• Synonyms: Biotin-Necrosulfonamide Propyl Amide

Database IDs

• PubChem SID: 162256206
• PubChem CID: 71313976

CALCULATED PROPERTIES

• Acid pKa: 5.7026005
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 2.5859058
• LogD (pH = 7.4): 1.8861803
• Log P: 2.7673442
• Molar Refractivity: 188.5769 cm^3
• Polarizability: 71.957855 Å^3
• Polar Surface Area: 226.33 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B390950

Biotin-Necrosulfonamide Propyl Amide is a biotin-linked derivative of Necrosulfonamide (N388600), a compound that specifically blocks necrosis downstream of receptor-interacting serine-threonine kinase 3 (RIP3) activation.