N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

C66H90F3N9O13S — CID 168860003

About N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (PubChem CID 168860003) has the molecular formula C66H90F3N9O13S and a molecular weight of 1306.56 g/mol. Its IUPAC name is N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-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-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• PubChem CID: 168860003
• Molecular Formula: C66H90F3N9O13S
• Molecular Weight: 1306.56 g/mol
• Exact Mass: 1305.63
• IUPAC Name: N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)COCCOCCOCCOCCOCCOCCN(C)C(=O)Cc2cccc(CNC(=O)c3cc(C=CC4CCC(C(F)(F)F)CC4)c(OC)cn3)c2)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C66H90F3N9O13S/c1-45(70-2)60(81)74-59(50-17-9-6-10-18-50)64(84)78-26-12-19-54(78)62(83)76-63-58(49-15-7-5-8-16-49)75-65(92-63)73-56(79)44-91-38-37-90-36-35-89-34-33-88-32-31-87-30-29-86-28-27-77(3)57(80)40-47-13-11-14-48(39-47)42-72-61(82)53-41-51(55(85-4)43-71-53)23-20-46-21-24-52(25-22-46)66(67,68)69/h5,7-8,11,13-16,20,23,39,41,43,45-46,50,52,54,59,70H,6,9-10,12,17-19,21-22,24-38,40,42,44H2,1-4H3,(H,72,82)(H,74,81)(H,76,83)(H,73,75,79)
• InChIKey: MHFLMWKMPGTAQC-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 259.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.56
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-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-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (CID 168860003) is N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-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-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-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-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)COCCOCCOCCOCCOCCOCCN(C)C(=O)Cc2cccc(CNC(=O)c3cc(C=CC4CCC(C(F)(F)F)CC4)c(OC)cn3)c2)nc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The InChIKey is MHFLMWKMPGTAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H90F3N9O13S/c1-45(70-2)60(81)74-59(50-17-9-6-10-18-50)64(84)78-26-12-19-54(78)62(83)76-63-58(49-15-7-5-8-16-49)75-65(92-63)73-56(79)44-91-38-37-90-36-35-89-34-33-88-32-31-87-30-29-86-28-27-77(3)57(80)40-47-13-11-14-48(39-47)42-72-61(82)53-41-51(55(85-4)43-71-53)23-20-46-21-24-52(25-22-46)66(67,68)69/h5,7-8,11,13-16,20,23,39,41,43,45-46,50,52,54,59,70H,6,9-10,12,17-19,21-22,24-38,40,42,44H2,1-4H3,(H,72,82)(H,74,81)(H,76,83)(H,73,75,79).

What are the key properties of N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide has a molecular weight of 1306.56 g/mol, XLogP of 7.87, 37 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 168860003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).