N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide

C44H54FN5O5 — CID 139518221

IUPACN-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide
SMILESCOc1cc(F)c2nc(CCCC(=O)CC(C)(C)C)n(C3(C)CC(CC(O)(CC(=O)Nc4nc5cccc(OC)c5n4C4CCC4)c4ccccc4)C3)c2c1
InChIInChI=1S/C44H54FN5O5/c1-42(2,3)26-31(51)17-11-20-37-47-39-33(45)21-32(54-5)22-35(39)50(37)43(4)23-28(24-43)25-44(53,29-13-8-7-9-14-29)27-38(52)48-41-46-34-18-12-19-36(55-6)40(34)49(41)30-15-10-16-30/h7-9,12-14,18-19,21-22,28,30,53H,10-11,15-17,20,23-27H2,1-6H3,(H,46,48,52)
InChIKeyHTSPGFPDFKWHQD-UHFFFAOYSA-N
MW751.94 g/mol
LogP9.03
Rot. Bonds15

About N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide

N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide (PubChem CID 139518221) has the molecular formula C44H54FN5O5 and a molecular weight of 751.94 g/mol. Its IUPAC name is N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound NameN-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide
PubChem CID139518221
Molecular FormulaC44H54FN5O5
Molecular Weight751.94 g/mol
Exact Mass751.41
IUPAC NameN-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide
SMILESCOc1cc(F)c2nc(CCCC(=O)CC(C)(C)C)n(C3(C)CC(CC(O)(CC(=O)Nc4nc5cccc(OC)c5n4C4CCC4)c4ccccc4)C3)c2c1
InChIInChI=1S/C44H54FN5O5/c1-42(2,3)26-31(51)17-11-20-37-47-39-33(45)21-32(54-5)22-35(39)50(37)43(4)23-28(24-43)25-44(53,29-13-8-7-9-14-29)27-38(52)48-41-46-34-18-12-19-36(55-6)40(34)49(41)30-15-10-16-30/h7-9,12-14,18-19,21-22,28,30,53H,10-11,15-17,20,23-27H2,1-6H3,(H,46,48,52)
InChIKeyHTSPGFPDFKWHQD-UHFFFAOYSA-N
XLogP9.03
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide (CID 139518221) is N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide is COc1cc(F)c2nc(CCCC(=O)CC(C)(C)C)n(C3(C)CC(CC(O)(CC(=O)Nc4nc5cccc(OC)c5n4C4CCC4)c4ccccc4)C3)c2c1.
What is the InChIKey of N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is HTSPGFPDFKWHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54FN5O5/c1-42(2,3)26-31(51)17-11-20-37-47-39-33(45)21-32(54-5)22-35(39)50(37)43(4)23-28(24-43)25-44(53,29-13-8-7-9-14-29)27-38(52)48-41-46-34-18-12-19-36(55-6)40(34)49(41)30-15-10-16-30/h7-9,12-14,18-19,21-22,28,30,53H,10-11,15-17,20,23-27H2,1-6H3,(H,46,48,52).
What are the key properties of N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide?
N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 751.94 g/mol, XLogP of 9.03, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-4-[3-[2-(6,6-dimethyl-4-oxoheptyl)-4-fluoro-6-methoxybenzimidazol-1-yl]-3-methylcyclobutyl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 139518221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).