(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C100H118F5N15O16S3 — CID 158329051

About (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158329051) has the molecular formula C100H118F5N15O16S3 and a molecular weight of 1977.32 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 158329051
• Molecular Formula: C100H118F5N15O16S3
• Molecular Weight: 1977.32 g/mol
• Exact Mass: 1975.80
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(N2C(=O)C(C)(C)N(c3ccc(OCCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)NCc4ccc(-c5cnco5)cc4)C(C)(C)C)c(F)c3)C2=S)ccc1C#N.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)C(C)(C)C)cc1
• InChI: InChI=1S/C50H58F4N8O7S2.C50H60FN7O9S/c1-30-21-39(44(64)57-25-32-11-13-33(14-12-32)42-31(2)58-29-71-42)60(27-30)45(65)43(48(3,4)5)59-41(63)28-68-19-10-18-67-17-8-9-20-69-40-16-15-34(23-37(40)51)62-47(70)61(46(66)49(62,6)7)35-22-36(50(52,53)54)38(24-55)56-26-35;1-32-23-39(45(60)54-27-33-11-13-34(14-12-33)42-28-53-31-67-42)56(29-32)46(61)44(49(2,3)4)55-43(59)30-65-21-10-20-64-19-8-9-22-66-40-18-17-37(24-38(40)51)58-48(68)57(47(62)50(58,5)6)36-16-15-35(26-52)41(25-36)63-7/h11-16,22-23,26,29-30,39,43H,8-10,17-21,25,27-28H2,1-7H3,(H,57,64)(H,59,63);11-18,24-25,28,31-32,39,44H,8-10,19-23,27,29-30H2,1-7H3,(H,54,60)(H,55,59)/t30-,39+,43-;32-,39+,44-/m11/s1
• InChIKey: GPTZNFAEMCNJBJ-RBADTEJUSA-N
• XLogP: 15.07
• TPSA: 368.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.32
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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 (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 158329051) is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(N2C(=O)C(C)(C)N(c3ccc(OCCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)NCc4ccc(-c5cnco5)cc4)C(C)(C)C)c(F)c3)C2=S)ccc1C#N.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GPTZNFAEMCNJBJ-RBADTEJUSA-N. The full InChI is InChI=1S/C50H58F4N8O7S2.C50H60FN7O9S/c1-30-21-39(44(64)57-25-32-11-13-33(14-12-32)42-31(2)58-29-71-42)60(27-30)45(65)43(48(3,4)5)59-41(63)28-68-19-10-18-67-17-8-9-20-69-40-16-15-34(23-37(40)51)62-47(70)61(46(66)49(62,6)7)35-22-36(50(52,53)54)38(24-55)56-26-35;1-32-23-39(45(60)54-27-33-11-13-34(14-12-33)42-28-53-31-67-42)56(29-32)46(61)44(49(2,3)4)55-43(59)30-65-21-10-20-64-19-8-9-22-66-40-18-17-37(24-38(40)51)58-48(68)57(47(62)50(58,5)6)36-16-15-35(26-52)41(25-36)63-7/h11-16,22-23,26,29-30,39,43H,8-10,17-21,25,27-28H2,1-7H3,(H,57,64)(H,59,63);11-18,24-25,28,31-32,39,44H,8-10,19-23,27,29-30H2,1-7H3,(H,54,60)(H,55,59)/t30-,39+,43-;32-,39+,44-/m11/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1977.32 g/mol, XLogP of 15.07, 41 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158329051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).