(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide

C37H37Cl3F5N3O6S — CID 162369001

IUPAC(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS[C@@H]2C[C@@H](C(=O)N[C@@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C37H37Cl3F5N3O6S/c1-20(2)31(32(49)37(44,45)35(52)46-19-36(41,42)43)47-33(50)29-16-28(55-18-21-7-9-26(53-3)10-8-21)17-48(29)34(51)30(12-22-5-4-6-23(38)11-22)54-27-14-24(39)13-25(40)15-27/h4-11,13-15,20,28-31H,12,16-19H2,1-3H3,(H,46,52)(H,47,50)/t28-,29+,30-,31-/m1/s1
InChIKeyNQBPPJLQABVTJK-YXOGWZJSSA-N
MW853.13 g/mol
LogP7.57
Rot. Bonds16

About (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide (PubChem CID 162369001) has the molecular formula C37H37Cl3F5N3O6S and a molecular weight of 853.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide
PubChem CID162369001
Molecular FormulaC37H37Cl3F5N3O6S
Molecular Weight853.13 g/mol
Exact Mass851.14
IUPAC Name(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS[C@@H]2C[C@@H](C(=O)N[C@@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C37H37Cl3F5N3O6S/c1-20(2)31(32(49)37(44,45)35(52)46-19-36(41,42)43)47-33(50)29-16-28(55-18-21-7-9-26(53-3)10-8-21)17-48(29)34(51)30(12-22-5-4-6-23(38)11-22)54-27-14-24(39)13-25(40)15-27/h4-11,13-15,20,28-31H,12,16-19H2,1-3H3,(H,46,52)(H,47,50)/t28-,29+,30-,31-/m1/s1
InChIKeyNQBPPJLQABVTJK-YXOGWZJSSA-N
XLogP7.57
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.13
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide (CID 162369001) is (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide is COc1ccc(CS[C@@H]2C[C@@H](C(=O)N[C@@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cc(Cl)cc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide?
The InChIKey is NQBPPJLQABVTJK-YXOGWZJSSA-N. The full InChI is InChI=1S/C37H37Cl3F5N3O6S/c1-20(2)31(32(49)37(44,45)35(52)46-19-36(41,42)43)47-33(50)29-16-28(55-18-21-7-9-26(53-3)10-8-21)17-48(29)34(51)30(12-22-5-4-6-23(38)11-22)54-27-14-24(39)13-25(40)15-27/h4-11,13-15,20,28-31H,12,16-19H2,1-3H3,(H,46,52)(H,47,50)/t28-,29+,30-,31-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide has a molecular weight of 853.13 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3R)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162369001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).