(4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H73F3N6O13S2 — CID 118884122

About (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118884122) has the molecular formula C59H73F3N6O13S2 and a molecular weight of 1195.39 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118884122
• Molecular Formula: C59H73F3N6O13S2
• Molecular Weight: 1195.39 g/mol
• Exact Mass: 1194.46
• IUPAC Name: (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CCOCCOCCCCCOCCCCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C59H73F3N6O13S2/c1-39-52(82-38-65-39)43-16-12-40(13-17-43)35-64-54(71)46-33-44(69)36-68(46)56(73)53(58(2,3)4)66-51(70)37-80-29-28-78-24-11-7-9-22-76-21-8-6-10-23-77-26-27-79-25-20-67-55(72)50(83-57(67)74)32-41-14-19-48(49(31-41)75-5)81-47-18-15-42(34-63)30-45(47)59(60,61)62/h12-19,30-32,38,44,46,53,69H,6-11,20-29,33,35-37H2,1-5H3,(H,64,71)(H,66,70)/b50-32-/t44-,46?,53-/m1/s1
• InChIKey: LYWQEJYMEPNNHQ-GTBDJJJNSA-N
• XLogP: 9.08
• TPSA: 237.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.39
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 118884122) is (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(/C=C2\SC(=O)N(CCOCCOCCCCCOCCCCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LYWQEJYMEPNNHQ-GTBDJJJNSA-N. The full InChI is InChI=1S/C59H73F3N6O13S2/c1-39-52(82-38-65-39)43-16-12-40(13-17-43)35-64-54(71)46-33-44(69)36-68(46)56(73)53(58(2,3)4)66-51(70)37-80-29-28-78-24-11-7-9-22-76-21-8-6-10-23-77-26-27-79-25-20-67-55(72)50(83-57(67)74)32-41-14-19-48(49(31-41)75-5)81-47-18-15-42(34-63)30-45(47)59(60,61)62/h12-19,30-32,38,44,46,53,69H,6-11,20-29,33,35-37H2,1-5H3,(H,64,71)(H,66,70)/b50-32-/t44-,46?,53-/m1/s1.

What are the key properties of (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1195.39 g/mol, XLogP of 9.08, 33 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[[2-[2-[5-[5-[2-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]pentoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118884122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).