(3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide)

C133H139ClF7N21O10 — CID 157363154

About (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide)

(3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide) (PubChem CID 157363154) has the molecular formula C133H139ClF7N21O10 and a molecular weight of 2360.15 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide).

Molecular Properties

• Compound Name: (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide)
• PubChem CID: 157363154
• Molecular Formula: C133H139ClF7N21O10
• Molecular Weight: 2360.15 g/mol
• Exact Mass: 2358.06
• IUPAC Name: (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide)
• SMILES: 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.Cc1ccc2nc(NC(=O)CC3(C)CCC3)n(-c3cc(F)cc(F)c3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccc(C)cc3)n(C3(C)CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccc(C)cc3)n(C3(C)CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccccc3Cl)n(C3(C)CCC3)c2c1
• InChI: InChI=1S/2C24H26N4O2.C23H23ClN4O2.C21H22F3N3O2.C21H21F2N3O.C20H21F2N3O/c2*1-16-6-8-17(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;1-22(11-6-12-22)28-19-13-15(25-3)9-10-18(19)26-21(28)27-20(29)14-23(2,30)16-7-4-5-8-17(16)24;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;1-13-4-5-17-18(8-13)26(16-10-14(22)9-15(23)11-16)20(24-17)25-19(27)12-21(2)6-3-7-21;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/h2*6-11,14,30H,5,12-13,15H2,1-3H3,(H,26,27,29);4-5,7-10,13,30H,6,11-12,14H2,1-2H3,(H,26,27,29);5-11H,12H2,1-4H3,(H,25,26,28);4-5,8-11H,3,6-7,12H2,1-2H3,(H,24,25,27);5-10H,11H2,1-4H3,(H,23,24,26)/t2*24-;23-;;;/m000.../s1
• InChIKey: BIWHIOFXZKUBLR-HKGOCFTBSA-N
• XLogP: 31.16
• TPSA: 364.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.15
LogP ≤ 5	31.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide) (CID 157363154) is (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide).

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

The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide) is 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.Cc1ccc2nc(NC(=O)CC3(C)CCC3)n(-c3cc(F)cc(F)c3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccc(C)cc3)n(C3(C)CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccc(C)cc3)n(C3(C)CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3ccccc3Cl)n(C3(C)CCC3)c2c1.

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

The InChIKey is BIWHIOFXZKUBLR-HKGOCFTBSA-N. The full InChI is InChI=1S/2C24H26N4O2.C23H23ClN4O2.C21H22F3N3O2.C21H21F2N3O.C20H21F2N3O/c2*1-16-6-8-17(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;1-22(11-6-12-22)28-19-13-15(25-3)9-10-18(19)26-21(28)27-20(29)14-23(2,30)16-7-4-5-8-17(16)24;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;1-13-4-5-17-18(8-13)26(16-10-14(22)9-15(23)11-16)20(24-17)25-19(27)12-21(2)6-3-7-21;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/h2*6-11,14,30H,5,12-13,15H2,1-3H3,(H,26,27,29);4-5,7-10,13,30H,6,11-12,14H2,1-2H3,(H,26,27,29);5-11H,12H2,1-4H3,(H,25,26,28);4-5,8-11H,3,6-7,12H2,1-2H3,(H,24,25,27);5-10H,11H2,1-4H3,(H,23,24,26)/t2*24-;23-;;;/m000.../s1.

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

(3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide) has a molecular weight of 2360.15 g/mol, XLogP of 31.16, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-chlorophenyl)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]butanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-2-(1-methylcyclobutyl)acetamide;3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide;bis((3S)-3-hydroxy-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-methylphenyl)butanamide) is sourced from PubChem (CID 157363154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).