1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H62F3N7O7S2 — CID 145127035

About 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 145127035) has the molecular formula C55H62F3N7O7S2 and a molecular weight of 1054.27 g/mol. Its IUPAC name is 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 145127035
• Molecular Formula: C55H62F3N7O7S2
• Molecular Weight: 1054.27 g/mol
• Exact Mass: 1053.41
• IUPAC Name: 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCCOCCOc2ccc(-c3ccc(N(C(=S)N(C)c4ccc(C#N)c(C(F)(F)F)c4)C(C)(C)C=O)cc3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H62F3N7O7S2/c1-36-48(74-35-61-36)40-12-10-37(11-13-40)33-60-50(68)46-9-8-25-64(46)51(69)49(53(2,3)4)62-47(67)24-26-70-27-28-71-29-30-72-44-22-17-39(18-23-44)38-14-19-42(20-15-38)65(54(5,6)34-66)52(73)63(7)43-21-16-41(32-59)45(31-43)55(56,57)58/h10-23,31,34-35,46,49H,8-9,24-30,33H2,1-7H3,(H,60,68)(H,62,67)
• InChIKey: IONZPRVGAWJVMC-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 166.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.27
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 145127035) is 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCCOCCOc2ccc(-c3ccc(N(C(=S)N(C)c4ccc(C#N)c(C(F)(F)F)c4)C(C)(C)C=O)cc3)cc2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IONZPRVGAWJVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62F3N7O7S2/c1-36-48(74-35-61-36)40-12-10-37(11-13-40)33-60-50(68)46-9-8-25-64(46)51(69)49(53(2,3)4)62-47(67)24-26-70-27-28-71-29-30-72-44-22-17-39(18-23-44)38-14-19-42(20-15-38)65(54(5,6)34-66)52(73)63(7)43-21-16-41(32-59)45(31-43)55(56,57)58/h10-23,31,34-35,46,49H,8-9,24-30,33H2,1-7H3,(H,60,68)(H,62,67).

What are the key properties of 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1054.27 g/mol, XLogP of 9.52, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145127035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).