(2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H47F3N6O9S2 — CID 91799292

IUPAC(2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C46H47F3N6O9S2/c1-26-39(65-25-52-26)30-10-6-27(7-11-30)23-51-41(58)33-21-31(56)24-55(33)43(60)40(45(2,3)4)53-38(57)14-16-63-17-15-54-42(59)37(66-44(54)61)20-28-8-13-35(36(19-28)62-5)64-34-12-9-29(22-50)18-32(34)46(47,48)49/h6-13,18-20,25,31,33,40,56H,14-17,21,23-24H2,1-5H3,(H,51,58)(H,53,57)/b37-20-/t31-,33+,40-/m1/s1
InChIKeyIIJORMBEWMYDEN-FRKKMCEPSA-N
MW949.04 g/mol
LogP7.06
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 91799292) has the molecular formula C46H47F3N6O9S2 and a molecular weight of 949.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID91799292
Molecular FormulaC46H47F3N6O9S2
Molecular Weight949.04 g/mol
Exact Mass948.28
IUPAC Name(2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C46H47F3N6O9S2/c1-26-39(65-25-52-26)30-10-6-27(7-11-30)23-51-41(58)33-21-31(56)24-55(33)43(60)40(45(2,3)4)53-38(57)14-16-63-17-15-54-42(59)37(66-44(54)61)20-28-8-13-35(36(19-28)62-5)64-34-12-9-29(22-50)18-32(34)46(47,48)49/h6-13,18-20,25,31,33,40,56H,14-17,21,23-24H2,1-5H3,(H,51,58)(H,53,57)/b37-20-/t31-,33+,40-/m1/s1
InChIKeyIIJORMBEWMYDEN-FRKKMCEPSA-N
XLogP7.06
TPSA200.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.04
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 91799292) is (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-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-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(/C=C2\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IIJORMBEWMYDEN-FRKKMCEPSA-N. The full InChI is InChI=1S/C46H47F3N6O9S2/c1-26-39(65-25-52-26)30-10-6-27(7-11-30)23-51-41(58)33-21-31(56)24-55(33)43(60)40(45(2,3)4)53-38(57)14-16-63-17-15-54-42(59)37(66-44(54)61)20-28-8-13-35(36(19-28)62-5)64-34-12-9-29(22-50)18-32(34)46(47,48)49/h6-13,18-20,25,31,33,40,56H,14-17,21,23-24H2,1-5H3,(H,51,58)(H,53,57)/b37-20-/t31-,33+,40-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 949.04 g/mol, XLogP of 7.06, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-[2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91799292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).