(2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C33H35Cl2F7N4O8S — CID 134283977

IUPAC(2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[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](C)NC(=O)C(F)(F)c3cc(Cl)ccc3Cl)C2)cc1
InChIInChI=1S/C33H35Cl2F7N4O8S/c1-16(2)25(26(47)33(41,42)29(50)43-15-31(36,37)38)45-27(48)24-12-21(55(52,53)14-18-5-8-20(54-4)9-6-18)13-46(24)28(49)17(3)44-30(51)32(39,40)22-11-19(34)7-10-23(22)35/h5-11,16-17,21,24-25H,12-15H2,1-4H3,(H,43,50)(H,44,51)(H,45,48)/t17-,21+,24-,25-/m0/s1
InChIKeyWUPGHSVAXSWKNO-DYVFNWQESA-N
MW851.62 g/mol
LogP4.21
Rot. Bonds15

About (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 134283977) has the molecular formula C33H35Cl2F7N4O8S and a molecular weight of 851.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
PubChem CID134283977
Molecular FormulaC33H35Cl2F7N4O8S
Molecular Weight851.62 g/mol
Exact Mass850.14
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[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](C)NC(=O)C(F)(F)c3cc(Cl)ccc3Cl)C2)cc1
InChIInChI=1S/C33H35Cl2F7N4O8S/c1-16(2)25(26(47)33(41,42)29(50)43-15-31(36,37)38)45-27(48)24-12-21(55(52,53)14-18-5-8-20(54-4)9-6-18)13-46(24)28(49)17(3)44-30(51)32(39,40)22-11-19(34)7-10-23(22)35/h5-11,16-17,21,24-25H,12-15H2,1-4H3,(H,43,50)(H,44,51)(H,45,48)/t17-,21+,24-,25-/m0/s1
InChIKeyWUPGHSVAXSWKNO-DYVFNWQESA-N
XLogP4.21
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.62
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US10870623, Example 9
CID 134283903
US10870623, Example 8
CID 134283921
US11001555, Example 6
CID 134283950
US11001555, Example 4
CID 134283953
US11001555, Example 5
CID 134283967
US11001555, Example 7
CID 134283968
US11001555, Example 2
CID 134283985
US11001555, Example 11
CID 134284021
US11001555, Example 13
CID 138720760
US10870623, Example 21
CID 134283867
CID 134283868
CID 134283868
US10870623, Example 3
CID 134283873

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 134283977) is (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[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](C)NC(=O)C(F)(F)c3cc(Cl)ccc3Cl)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is WUPGHSVAXSWKNO-DYVFNWQESA-N. The full InChI is InChI=1S/C33H35Cl2F7N4O8S/c1-16(2)25(26(47)33(41,42)29(50)43-15-31(36,37)38)45-27(48)24-12-21(55(52,53)14-18-5-8-20(54-4)9-6-18)13-46(24)28(49)17(3)44-30(51)32(39,40)22-11-19(34)7-10-23(22)35/h5-11,16-17,21,24-25H,12-15H2,1-4H3,(H,43,50)(H,44,51)(H,45,48)/t17-,21+,24-,25-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 851.62 g/mol, XLogP of 4.21, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).