N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide

C53H66ClN7O6 — CID 165002350

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide (PubChem CID 165002350) has the molecular formula C53H66ClN7O6 and a molecular weight of 932.61 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide
• PubChem CID: 165002350
• Molecular Formula: C53H66ClN7O6
• Molecular Weight: 932.61 g/mol
• Exact Mass: 931.48
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide
• SMILES: C=C(NCc1ccc(-c2ncccn2)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)COCCCCCNc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(C)(C)C
• InChI: InChI=1S/C53H66ClN7O6/c1-34(59-31-35-13-15-36(16-14-35)46-57-24-12-25-58-46)45-28-40(62)32-61(45)48(65)43(51(2,3)4)27-41(63)33-66-26-11-9-10-23-56-39-20-17-37(18-21-39)47(64)60-49-52(5,6)50(53(49,7)8)67-42-22-19-38(30-55)44(54)29-42/h12-22,24-25,29,40,43,45,49-50,56,59,62H,1,9-11,23,26-28,31-33H2,2-8H3,(H,60,64)/t40-,43-,45+,49?,50?/m1/s1
• InChIKey: OIUDSSRZNHVKFN-BUTXXKRWSA-N
• XLogP: 8.77
• TPSA: 178.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.61
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide (CID 165002350) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide is C=C(NCc1ccc(-c2ncccn2)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)COCCCCCNc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(C)(C)C.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

The InChIKey is OIUDSSRZNHVKFN-BUTXXKRWSA-N. The full InChI is InChI=1S/C53H66ClN7O6/c1-34(59-31-35-13-15-36(16-14-35)46-57-24-12-25-58-46)45-28-40(62)32-61(45)48(65)43(51(2,3)4)27-41(63)33-66-26-11-9-10-23-56-39-20-17-37(18-21-39)47(64)60-49-52(5,6)50(53(49,7)8)67-42-22-19-38(30-55)44(54)29-42/h12-22,24-25,29,40,43,45,49-50,56,59,62H,1,9-11,23,26-28,31-33H2,2-8H3,(H,60,64)/t40-,43-,45+,49?,50?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide has a molecular weight of 932.61 g/mol, XLogP of 8.77, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[(4-pyrimidin-2-ylphenyl)methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide is sourced from PubChem (CID 165002350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).