(4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane

C54H60F3N7O8S2 — CID 158003740

About (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane

(4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane (PubChem CID 158003740) has the molecular formula C54H60F3N7O8S2 and a molecular weight of 1056.24 g/mol. Its IUPAC name is (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane.

Molecular Properties

• Compound Name: (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane
• PubChem CID: 158003740
• Molecular Formula: C54H60F3N7O8S2
• Molecular Weight: 1056.24 g/mol
• Exact Mass: 1055.39
• IUPAC Name: (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane
• SMILES: CC(C)C.Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)CNC(=O)COCCOc2cccc(CCCOc3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)c2)cc1
• InChI: InChI=1S/C50H50F3N7O8S2.C4H10/c1-31-45(70-30-57-31)34-11-9-33(10-12-34)26-56-46(64)42-24-38(61)28-58(42)44(63)27-55-43(62)29-66-20-21-68-40-8-4-6-32(22-40)7-5-19-67-39-17-15-36(16-18-39)60-48(69)59(47(65)49(60,2)3)37-14-13-35(25-54)41(23-37)50(51,52)53;1-4(2)3/h4,6,8-18,22-23,30,38,42,61H,5,7,19-21,24,26-29H2,1-3H3,(H,55,62)(H,56,64);4H,1-3H3/t38-,42?;/m0./s1
• InChIKey: FEAPWTPNGPYWDF-GLNGDCBRSA-N
• XLogP: 8.39
• TPSA: 186.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.24
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane?

The IUPAC name of (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane (CID 158003740) is (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane.

What is the SMILES notation for (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane?

The canonical SMILES for (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane is CC(C)C.Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)CNC(=O)COCCOc2cccc(CCCOc3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)c2)cc1.

What is the InChIKey of (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane?

The InChIKey is FEAPWTPNGPYWDF-GLNGDCBRSA-N. The full InChI is InChI=1S/C50H50F3N7O8S2.C4H10/c1-31-45(70-30-57-31)34-11-9-33(10-12-34)26-56-46(64)42-24-38(61)28-58(42)44(63)27-55-43(62)29-66-20-21-68-40-8-4-6-32(22-40)7-5-19-67-39-17-15-36(16-18-39)60-48(69)59(47(65)49(60,2)3)37-14-13-35(25-54)41(23-37)50(51,52)53;1-4(2)3/h4,6,8-18,22-23,30,38,42,61H,5,7,19-21,24,26-29H2,1-3H3,(H,55,62)(H,56,64);4H,1-3H3/t38-,42?;/m0./s1.

What are the key properties of (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane?

(4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane has a molecular weight of 1056.24 g/mol, XLogP of 8.39, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[2-[[2-[2-[3-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]propyl]phenoxy]ethoxy]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-methylpropane is sourced from PubChem (CID 158003740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).