(2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

C51H58F3N9O7S2 — CID 122428908

About (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 122428908) has the molecular formula C51H58F3N9O7S2 and a molecular weight of 1030.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 122428908
• Molecular Formula: C51H58F3N9O7S2
• Molecular Weight: 1030.21 g/mol
• Exact Mass: 1029.39
• IUPAC Name: (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(OCCCOCCCCCOc3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)cn2)nc1
• InChI: InChI=1S/C51H58F3N9O7S2/c1-31(2)44(47(66)60-28-38(64)24-43(60)46(65)59-32(3)42-18-12-35(26-56-42)45-33(4)57-30-72-45)61-29-40(27-58-61)70-22-10-20-68-19-8-7-9-21-69-39-16-14-36(15-17-39)63-49(71)62(48(67)50(63,5)6)37-13-11-34(25-55)41(23-37)51(52,53)54/h11-18,23,26-27,29-32,38,43-44,64H,7-10,19-22,24,28H2,1-6H3,(H,59,65)/t32-,38+,43-,44+/m0/s1
• InChIKey: LIIYYDNLFBGCLR-HFQBVSOISA-N
• XLogP: 8.59
• TPSA: 188.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.21
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (CID 122428908) is (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(OCCCOCCCCCOc3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)cn2)nc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LIIYYDNLFBGCLR-HFQBVSOISA-N. The full InChI is InChI=1S/C51H58F3N9O7S2/c1-31(2)44(47(66)60-28-38(64)24-43(60)46(65)59-32(3)42-18-12-35(26-56-42)45-33(4)57-30-72-45)61-29-40(27-58-61)70-22-10-20-68-19-8-7-9-21-69-39-16-14-36(15-17-39)63-49(71)62(48(67)50(63,5)6)37-13-11-34(25-55)41(23-37)51(52,53)54/h11-18,23,26-27,29-32,38,43-44,64H,7-10,19-22,24,28H2,1-6H3,(H,59,65)/t32-,38+,43-,44+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1030.21 g/mol, XLogP of 8.59, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122428908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).