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

C57H68F3N5O13S2 — CID 158570903

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158570903) has the molecular formula C57H68F3N5O13S2 and a molecular weight of 1152.32 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 158570903
• Molecular Formula: C57H68F3N5O13S2
• Molecular Weight: 1152.32 g/mol
• Exact Mass: 1151.42
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(Oc2ccc(/C=C3\SC(=O)N(CCOCCOCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5sccc5C)cc4)C(C)(C)C)C3=O)cc2OC)c(C(F)(F)F)c1
• InChI: InChI=1S/C57H68F3N5O13S2/c1-37-18-29-79-50(37)40-13-10-38(11-14-40)34-62-52(68)44-33-42(66)35-65(44)54(70)51(56(2,3)4)63-49(67)36-77-28-27-76-26-24-74-21-9-7-8-20-73-23-25-75-22-19-64-53(69)48(80-55(64)71)31-39-12-16-46(47(30-39)72-6)78-45-17-15-41(61-5)32-43(45)57(58,59)60/h10-18,29-32,42,44,51,66H,7-9,19-28,33-36H2,1-4,6H3,(H,62,68)(H,63,67)/b48-31-/t42-,44+,51-/m1/s1
• InChIKey: YHAONXXSKDJHRF-KRZFIOEXSA-N
• XLogP: 9.19
• TPSA: 205.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.32
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 158570903) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccc(Oc2ccc(/C=C3\SC(=O)N(CCOCCOCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5sccc5C)cc4)C(C)(C)C)C3=O)cc2OC)c(C(F)(F)F)c1.

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

The InChIKey is YHAONXXSKDJHRF-KRZFIOEXSA-N. The full InChI is InChI=1S/C57H68F3N5O13S2/c1-37-18-29-79-50(37)40-13-10-38(11-14-40)34-62-52(68)44-33-42(66)35-65(44)54(70)51(56(2,3)4)63-49(67)36-77-28-27-76-26-24-74-21-9-7-8-20-73-23-25-75-22-19-64-53(69)48(80-55(64)71)31-39-12-16-46(47(30-39)72-6)78-45-17-15-41(61-5)32-43(45)57(58,59)60/h10-18,29-32,42,44,51,66H,7-9,19-28,33-36H2,1-4,6H3,(H,62,68)(H,63,67)/b48-31-/t42-,44+,51-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1152.32 g/mol, XLogP of 9.19, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[5-[2-[2-[(5Z)-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158570903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).