(2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C63H78F3N9O10S — CID 160846508

About (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 160846508) has the molecular formula C63H78F3N9O10S and a molecular weight of 1210.43 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 160846508
• Molecular Formula: C63H78F3N9O10S
• Molecular Weight: 1210.43 g/mol
• Exact Mass: 1209.55
• IUPAC Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4sccc4C)cc3)C(C)(C)C)nn2)c(N2CCOCC2)c1
• InChI: InChI=1S/C63H78F3N9O10S/c1-41-14-19-49(69-58(78)46-11-10-12-48(33-46)63(64,65)66)35-52(41)47-34-54(73-22-24-81-25-23-73)60(67-37-47)85-31-30-83-27-26-82-28-29-84-40-50-38-74(72-71-50)21-9-7-8-13-55(77)70-57(62(4,5)6)61(80)75-39-51(76)36-53(75)59(79)68-43(3)44-15-17-45(18-16-44)56-42(2)20-32-86-56/h10-12,14-20,32-35,37-38,43,51,53,57,76H,7-9,13,21-31,36,39-40H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t43-,51+,53-,57-/m0/s1
• InChIKey: JGQGHHZDJHKQML-LSZDMLGYSA-N
• XLogP: 9.35
• TPSA: 220.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.43
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 160846508) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4sccc4C)cc3)C(C)(C)C)nn2)c(N2CCOCC2)c1.

What is the InChIKey of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JGQGHHZDJHKQML-LSZDMLGYSA-N. The full InChI is InChI=1S/C63H78F3N9O10S/c1-41-14-19-49(69-58(78)46-11-10-12-48(33-46)63(64,65)66)35-52(41)47-34-54(73-22-24-81-25-23-73)60(67-37-47)85-31-30-83-27-26-82-28-29-84-40-50-38-74(72-71-50)21-9-7-8-13-55(77)70-57(62(4,5)6)61(80)75-39-51(76)36-53(75)59(79)68-43(3)44-15-17-45(18-16-44)56-42(2)20-32-86-56/h10-12,14-20,32-35,37-38,43,51,53,57,76H,7-9,13,21-31,36,39-40H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t43-,51+,53-,57-/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1210.43 g/mol, XLogP of 9.35, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160846508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).