(2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H60F3N9O7S2 — CID 174216331

About (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174216331) has the molecular formula C53H60F3N9O7S2 and a molecular weight of 1056.25 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174216331
• Molecular Formula: C53H60F3N9O7S2
• Molecular Weight: 1056.25 g/mol
• Exact Mass: 1055.40
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCN2CCC(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)(c3nc(-c4ccccc4)cs3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H60F3N9O7S2/c1-32(34-14-16-36(17-15-34)43-33(2)58-31-74-43)59-47(69)41-27-39(66)28-65(41)48(70)44(51(3,4)5)61-42(67)18-24-71-25-23-64-21-19-52(20-22-64,50-60-40(29-73-50)35-10-7-6-8-11-35)30-57-46(68)38-13-9-12-37(26-38)45-62-49(72-63-45)53(54,55)56/h6-17,26,29,31-32,39,41,44,66H,18-25,27-28,30H2,1-5H3,(H,57,68)(H,59,69)(H,61,67)/t32?,39-,41+,44?/m1/s1
• InChIKey: JXQNJXLHQKCFOC-WCVPQSRRSA-N
• XLogP: 7.85
• TPSA: 205.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.25
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174216331) is (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCN2CCC(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)(c3nc(-c4ccccc4)cs3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JXQNJXLHQKCFOC-WCVPQSRRSA-N. The full InChI is InChI=1S/C53H60F3N9O7S2/c1-32(34-14-16-36(17-15-34)43-33(2)58-31-74-43)59-47(69)41-27-39(66)28-65(41)48(70)44(51(3,4)5)61-42(67)18-24-71-25-23-64-21-19-52(20-22-64,50-60-40(29-73-50)35-10-7-6-8-11-35)30-57-46(68)38-13-9-12-37(26-38)45-62-49(72-63-45)53(54,55)56/h6-17,26,29,31-32,39,41,44,66H,18-25,27-28,30H2,1-5H3,(H,57,68)(H,59,69)(H,61,67)/t32?,39-,41+,44?/m1/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1056.25 g/mol, XLogP of 7.85, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174216331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).