N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide

C44H46ClFN6O4 — CID 142339986

About N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide

N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide (PubChem CID 142339986) has the molecular formula C44H46ClFN6O4 and a molecular weight of 777.34 g/mol. Its IUPAC name is N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide
• PubChem CID: 142339986
• Molecular Formula: C44H46ClFN6O4
• Molecular Weight: 777.34 g/mol
• Exact Mass: 776.33
• IUPAC Name: N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide
• SMILES: CCC(O)(CC)c1ccc2nc(NC(=O)C3CCC3)n(C3CC(O[C@](C)(CC(=O)Nc4nc5ccc(Cl)cc5n4-c4ccc(F)cc4)c4ccccc4)C3)c2c1
• InChI: InChI=1S/C44H46ClFN6O4/c1-4-44(55,5-2)29-14-20-35-37(22-29)52(42(48-35)50-40(54)27-10-9-11-27)33-24-34(25-33)56-43(3,28-12-7-6-8-13-28)26-39(53)49-41-47-36-21-15-30(45)23-38(36)51(41)32-18-16-31(46)17-19-32/h6-8,12-23,27,33-34,55H,4-5,9-11,24-26H2,1-3H3,(H,47,49,53)(H,48,50,54)/t33?,34?,43-/m1/s1
• InChIKey: FTUQBVAQHVSERR-QFRTVNJISA-N
• XLogP: 9.58
• TPSA: 123.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.34
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide?

The IUPAC name of N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide (CID 142339986) is N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide is CCC(O)(CC)c1ccc2nc(NC(=O)C3CCC3)n(C3CC(O[C@](C)(CC(=O)Nc4nc5ccc(Cl)cc5n4-c4ccc(F)cc4)c4ccccc4)C3)c2c1.

What is the InChIKey of N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide?

The InChIKey is FTUQBVAQHVSERR-QFRTVNJISA-N. The full InChI is InChI=1S/C44H46ClFN6O4/c1-4-44(55,5-2)29-14-20-35-37(22-29)52(42(48-35)50-40(54)27-10-9-11-27)33-24-34(25-33)56-43(3,28-12-7-6-8-13-28)26-39(53)49-41-47-36-21-15-30(45)23-38(36)51(41)32-18-16-31(46)17-19-32/h6-8,12-23,27,33-34,55H,4-5,9-11,24-26H2,1-3H3,(H,47,49,53)(H,48,50,54)/t33?,34?,43-/m1/s1.

What are the key properties of N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide?

N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide has a molecular weight of 777.34 g/mol, XLogP of 9.58, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(2R)-4-[[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 142339986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).