(2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H74F3N11O10S — CID 135389849

About (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135389849) has the molecular formula C60H74F3N11O10S and a molecular weight of 1198.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135389849
• Molecular Formula: C60H74F3N11O10S
• Molecular Weight: 1198.38 g/mol
• Exact Mass: 1197.53
• IUPAC Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)c(N2CCOCC2)c1
• InChI: InChI=1S/C60H74F3N11O10S/c1-38(41-13-15-42(16-14-41)53-40(3)66-37-85-53)67-56(78)50-31-48(75)35-74(50)58(79)54(59(4,5)6)69-52(76)12-7-8-17-73-34-47(70-71-73)36-83-25-24-81-22-23-82-26-27-84-57-51(72-18-20-80-21-19-72)29-44(32-65-57)49-30-46(33-64-39(49)2)68-55(77)43-10-9-11-45(28-43)60(61,62)63/h9-11,13-16,28-30,32-34,37-38,48,50,54,75H,7-8,12,17-27,31,35-36H2,1-6H3,(H,67,78)(H,68,77)(H,69,76)/t38-,48+,50-,54-/m0/s1
• InChIKey: SXHNBIGBGYHDEF-COZMDOEUSA-N
• XLogP: 7.75
• TPSA: 246.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.38
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135389849) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)c(N2CCOCC2)c1.

What is the InChIKey of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SXHNBIGBGYHDEF-COZMDOEUSA-N. The full InChI is InChI=1S/C60H74F3N11O10S/c1-38(41-13-15-42(16-14-41)53-40(3)66-37-85-53)67-56(78)50-31-48(75)35-74(50)58(79)54(59(4,5)6)69-52(76)12-7-8-17-73-34-47(70-71-73)36-83-25-24-81-22-23-82-26-27-84-57-51(72-18-20-80-21-19-72)29-44(32-65-57)49-30-46(33-64-39(49)2)68-55(77)43-10-9-11-45(28-43)60(61,62)63/h9-11,13-16,28-30,32-34,37-38,48,50,54,75H,7-8,12,17-27,31,35-36H2,1-6H3,(H,67,78)(H,68,77)(H,69,76)/t38-,48+,50-,54-/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1198.38 g/mol, XLogP of 7.75, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[5-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135389849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).