N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

C57H74F3N7O11S — CID 166064280

About N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (PubChem CID 166064280) has the molecular formula C57H74F3N7O11S and a molecular weight of 1122.32 g/mol. Its IUPAC name is N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• PubChem CID: 166064280
• Molecular Formula: C57H74F3N7O11S
• Molecular Weight: 1122.32 g/mol
• Exact Mass: 1121.51
• IUPAC Name: N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• SMILES: COc1cnc(C(=O)NCc2cccc(CC(=O)NCCOCCOCCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)cc1C=CC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C57H74F3N7O11S/c1-37-51(79-36-65-37)42-14-10-39(11-15-42)31-64-54(72)47-30-45(68)34-67(47)55(73)52(56(2,3)4)66-50(70)35-78-26-25-77-24-23-76-22-21-75-20-19-61-49(69)28-40-7-6-8-41(27-40)32-63-53(71)46-29-43(48(74-5)33-62-46)16-9-38-12-17-44(18-13-38)57(58,59)60/h6-11,14-16,27,29,33,36,38,44-45,47,52,68H,12-13,17-26,28,30-32,34-35H2,1-5H3,(H,61,69)(H,63,71)(H,64,72)(H,66,70)
• InChIKey: JYVRRQCLOZJXER-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 228.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.32
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The IUPAC name of N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (CID 166064280) is N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is COc1cnc(C(=O)NCc2cccc(CC(=O)NCCOCCOCCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)cc1C=CC1CCC(C(F)(F)F)CC1.

What is the InChIKey of N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The InChIKey is JYVRRQCLOZJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74F3N7O11S/c1-37-51(79-36-65-37)42-14-10-39(11-15-42)31-64-54(72)47-30-45(68)34-67(47)55(73)52(56(2,3)4)66-50(70)35-78-26-25-77-24-23-76-22-21-75-20-19-61-49(69)28-40-7-6-8-41(27-40)32-63-53(71)46-29-43(48(74-5)33-62-46)16-9-38-12-17-44(18-13-38)57(58,59)60/h6-11,14-16,27,29,33,36,38,44-45,47,52,68H,12-13,17-26,28,30-32,34-35H2,1-5H3,(H,61,69)(H,63,71)(H,64,72)(H,66,70).

What are the key properties of N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide has a molecular weight of 1122.32 g/mol, XLogP of 6.37, 28 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[2-[2-[2-[2-[2-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166064280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).