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

C54H67ClN6O7 — CID 164996026

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(2-oxo-1-pyridinyl)phenyl]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-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide (PubChem CID 164996026) has the molecular formula C54H67ClN6O7 and a molecular weight of 947.62 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-(2-oxo-1-pyridinyl)phenyl]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-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide
• PubChem CID: 164996026
• Molecular Formula: C54H67ClN6O7
• Molecular Weight: 947.62 g/mol
• Exact Mass: 946.48
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide
• SMILES: C=C(NCc1ccc(-n2ccccc2=O)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/C54H67ClN6O7/c1-35(58-32-36-15-22-40(23-16-36)60-26-12-10-14-47(60)64)46-29-41(62)33-61(46)49(66)44(52(2,3)4)28-42(63)34-67-27-13-9-11-25-57-39-20-17-37(18-21-39)48(65)59-50-53(5,6)51(54(50,7)8)68-43-24-19-38(31-56)45(55)30-43/h10,12,14-24,26,30,41,44,46,50-51,57-58,62H,1,9,11,13,25,27-29,32-34H2,2-8H3,(H,59,65)/t41-,44-,46+,50?,51?/m1/s1
• InChIKey: FNLGGZBFJLHLAG-SLGSUDSDSA-N
• XLogP: 8.46
• TPSA: 175.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.62
LogP ≤ 5	8.46
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-(2-oxo-1-pyridinyl)phenyl]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-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide (CID 164996026) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(2-oxo-1-pyridinyl)phenyl]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-(2-oxo-1-pyridinyl)phenyl]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-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide is C=C(NCc1ccc(-n2ccccc2=O)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-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

The InChIKey is FNLGGZBFJLHLAG-SLGSUDSDSA-N. The full InChI is InChI=1S/C54H67ClN6O7/c1-35(58-32-36-15-22-40(23-16-36)60-26-12-10-14-47(60)64)46-29-41(62)33-61(46)49(66)44(52(2,3)4)28-42(63)34-67-27-13-9-11-25-57-39-20-17-37(18-21-39)48(65)59-50-53(5,6)51(54(50,7)8)68-43-24-19-38(31-56)45(55)30-43/h10,12,14-24,26,30,41,44,46,50-51,57-58,62H,1,9,11,13,25,27-29,32-34H2,2-8H3,(H,59,65)/t41-,44-,46+,50?,51?/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-(2-oxo-1-pyridinyl)phenyl]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-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide has a molecular weight of 947.62 g/mol, XLogP of 8.46, 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-(2-oxo-1-pyridinyl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide is sourced from PubChem (CID 164996026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).