(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

C₅₈H₇₁ClF₃N₉O₁₀S₂ — CID 168875921

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 168875921) has the molecular formula C₅₈H₇₁ClF₃N₉O₁₀S₂ and a molecular weight of 1210.84 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 168875921
• Molecular Formula: C₅₈H₇₁ClF₃N₉O₁₀S₂
• Molecular Weight: 1210.84 g/mol
• Exact Mass: 1209.44
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN2CCC(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)(c3nc(-c4ccccc4)cs3)CC2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C58H70F3N9O10S2.ClH/c1-37(39-14-16-41(17-15-39)48-38(2)63-36-82-48)64-52(74)46-31-44(71)32-70(46)53(75)49(56(3,4)5)66-47(72)33-79-29-28-78-27-26-77-25-24-76-23-22-69-20-18-57(19-21-69,55-65-45(34-81-55)40-10-7-6-8-11-40)35-62-51(73)43-13-9-12-42(30-43)50-67-54(80-68-50)58(59,60)61;/h6-17,30,34,36-37,44,46,49,71H,18-29,31-33,35H2,1-5H3,(H,62,73)(H,64,74)(H,66,72);1H/t37-,44+,46-,49+;/m0./s1
• InChIKey: RQVWXEAAQKXGEO-KIKLCEIESA-N
• XLogP: 7.93
• TPSA: 232.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.84
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
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 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 168875921) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN2CCC(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)(c3nc(-c4ccccc4)cs3)CC2)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is RQVWXEAAQKXGEO-KIKLCEIESA-N. The full InChI is InChI=1S/C58H70F3N9O10S2.ClH/c1-37(39-14-16-41(17-15-39)48-38(2)63-36-82-48)64-52(74)46-31-44(71)32-70(46)53(75)49(56(3,4)5)66-47(72)33-79-29-28-78-27-26-77-25-24-76-23-22-69-20-18-57(19-21-69,55-65-45(34-81-55)40-10-7-6-8-11-40)35-62-51(73)43-13-9-12-42(30-43)50-67-54(80-68-50)58(59,60)61;/h6-17,30,34,36-37,44,46,49,71H,18-29,31-33,35H2,1-5H3,(H,62,73)(H,64,74)(H,66,72);1H/t37-,44+,46-,49+;/m0./s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1210.84 g/mol, XLogP of 7.93, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 168875921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168875921 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.