bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide

C118H139F6N21O11 — CID 159637936

About bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide

bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide (PubChem CID 159637936) has the molecular formula C118H139F6N21O11 and a molecular weight of 2141.53 g/mol. Its IUPAC name is bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide.

Molecular Properties

• Compound Name: bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide
• PubChem CID: 159637936
• Molecular Formula: C118H139F6N21O11
• Molecular Weight: 2141.53 g/mol
• Exact Mass: 2140.09
• IUPAC Name: bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide
• SMILES: Cc1cc(F)c2c(c1)nc(NC(=O)CC(C)(C)O)n2C1CCC1.Cc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3cc(F)cc(F)c3)c2c1.Cc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3ccc(OC(F)(F)F)cc3)c2c1.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccc(C)cc3)n(C3(C)CCC3)c2c1
• InChI: InChI=1S/C24H26N4O2.C21H22F3N3O2.C20H21F2N3O.2C18H24N4O2.C17H22FN3O2/c1-16-6-8-17(9-7-16)24(3,30)15-21(29)27-22-26-19-11-10-18(25-4)14-20(19)28(22)23(2)12-5-13-23;1-13-5-10-16-17(11-13)27(19(25-16)26-18(28)12-20(2,3)4)14-6-8-15(9-7-14)29-21(22,23)24;1-12-5-6-16-17(7-12)25(15-9-13(21)8-14(22)10-15)19(23-16)24-18(26)11-20(2,3)4;2*1-11-8-13-14(9-12(11)19-7)22(17(2,3)4)16(20-13)21-15(23)10-18(5,6)24;1-10-7-12(18)15-13(8-10)19-16(21(15)11-5-4-6-11)20-14(22)9-17(2,3)23/h6-11,14,30H,5,12-13,15H2,1-3H3,(H,26,27,29);5-11H,12H2,1-4H3,(H,25,26,28);5-10H,11H2,1-4H3,(H,23,24,26);2*8-9,24H,10H2,1-6H3,(H,20,21,23);7-8,11,23H,4-6,9H2,1-3H3,(H,19,20,22)/t24-;;;;;/m0...../s1
• InChIKey: MPZBMAGNNVDBRU-JTBRFMHVSA-N
• XLogP: 26.43
• TPSA: 384.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.53
LogP ≤ 5	26.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide?

The IUPAC name of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide (CID 159637936) is bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide.

What is the SMILES notation for bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide?

The canonical SMILES for bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide is Cc1cc(F)c2c(c1)nc(NC(=O)CC(C)(C)O)n2C1CCC1.Cc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3cc(F)cc(F)c3)c2c1.Cc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3ccc(OC(F)(F)F)cc3)c2c1.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccc(C)cc3)n(C3(C)CCC3)c2c1.

What is the InChIKey of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide?

The InChIKey is MPZBMAGNNVDBRU-JTBRFMHVSA-N. The full InChI is InChI=1S/C24H26N4O2.C21H22F3N3O2.C20H21F2N3O.2C18H24N4O2.C17H22FN3O2/c1-16-6-8-17(9-7-16)24(3,30)15-21(29)27-22-26-19-11-10-18(25-4)14-20(19)28(22)23(2)12-5-13-23;1-13-5-10-16-17(11-13)27(19(25-16)26-18(28)12-20(2,3)4)14-6-8-15(9-7-14)29-21(22,23)24;1-12-5-6-16-17(7-12)25(15-9-13(21)8-14(22)10-15)19(23-16)24-18(26)11-20(2,3)4;2*1-11-8-13-14(9-12(11)19-7)22(17(2,3)4)16(20-13)21-15(23)10-18(5,6)24;1-10-7-12(18)15-13(8-10)19-16(21(15)11-5-4-6-11)20-14(22)9-17(2,3)23/h6-11,14,30H,5,12-13,15H2,1-3H3,(H,26,27,29);5-11H,12H2,1-4H3,(H,25,26,28);5-10H,11H2,1-4H3,(H,23,24,26);2*8-9,24H,10H2,1-6H3,(H,20,21,23);7-8,11,23H,4-6,9H2,1-3H3,(H,19,20,22)/t24-;;;;;/m0...../s1.

What are the key properties of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide?

bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide has a molecular weight of 2141.53 g/mol, XLogP of 26.43, 22 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;(3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide is sourced from PubChem (CID 159637936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).