5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide

C50H74N4O4S — CID 123571214

About 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide

5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide (PubChem CID 123571214) has the molecular formula C50H74N4O4S and a molecular weight of 827.23 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 123571214
• Molecular Formula: C50H74N4O4S
• Molecular Weight: 827.23 g/mol
• Exact Mass: 826.54
• IUPAC Name: 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide
• SMILES: [H]/N=C(\CC)C(C)(C)CNC(=O)c1cc(-c2ccc(S(=O)(=O)NC(C)(C)CCc3cc(C(C)(C)C)c4c(c3)C3(CCO4)CC3)c(C(C)(C)C)c2)n(CC2CCCCC2)c1C
• InChI: InChI=1S/C50H74N4O4S/c1-13-43(51)48(9,10)32-52-45(55)37-30-41(54(33(37)2)31-34-17-15-14-16-18-34)36-19-20-42(38(29-36)46(3,4)5)59(56,57)53-49(11,12)22-21-35-27-39(47(6,7)8)44-40(28-35)50(23-24-50)25-26-58-44/h19-20,27-30,34,51,53H,13-18,21-26,31-32H2,1-12H3,(H,52,55)/b51-43+
• InChIKey: NAORFAQLLBDSIS-JSBYTUSLSA-N
• XLogP: 11.33
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.23
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide?

The IUPAC name of 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide (CID 123571214) is 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide is [H]/N=C(\CC)C(C)(C)CNC(=O)c1cc(-c2ccc(S(=O)(=O)NC(C)(C)CCc3cc(C(C)(C)C)c4c(c3)C3(CCO4)CC3)c(C(C)(C)C)c2)n(CC2CCCCC2)c1C.

What is the InChIKey of 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide?

The InChIKey is NAORFAQLLBDSIS-JSBYTUSLSA-N. The full InChI is InChI=1S/C50H74N4O4S/c1-13-43(51)48(9,10)32-52-45(55)37-30-41(54(33(37)2)31-34-17-15-14-16-18-34)36-19-20-42(38(29-36)46(3,4)5)59(56,57)53-49(11,12)22-21-35-27-39(47(6,7)8)44-40(28-35)50(23-24-50)25-26-58-44/h19-20,27-30,34,51,53H,13-18,21-26,31-32H2,1-12H3,(H,52,55)/b51-43+.

What are the key properties of 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide?

5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 827.23 g/mol, XLogP of 11.33, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 123571214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).