(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C30H33ClF5N3O7S — CID 134283873

IUPAC(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C30H33ClF5N3O7S/c1-16(2)24(25(40)30(34,35)36)38-26(41)23-13-22(47(44,45)15-18-8-10-21(46-4)11-9-18)14-39(23)27(42)17(3)37-28(43)29(32,33)19-6-5-7-20(31)12-19/h5-12,16-17,22-24H,13-15H2,1-4H3,(H,37,43)(H,38,41)/t17-,22+,23-,24-/m0/s1
InChIKeyVHRRSNLYHNQFEN-JDGBCZCZSA-N
MW710.12 g/mol
LogP3.80
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134283873) has the molecular formula C30H33ClF5N3O7S and a molecular weight of 710.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134283873
Molecular FormulaC30H33ClF5N3O7S
Molecular Weight710.12 g/mol
Exact Mass709.16
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C30H33ClF5N3O7S/c1-16(2)24(25(40)30(34,35)36)38-26(41)23-13-22(47(44,45)15-18-8-10-21(46-4)11-9-18)14-39(23)27(42)17(3)37-28(43)29(32,33)19-6-5-7-20(31)12-19/h5-12,16-17,22-24H,13-15H2,1-4H3,(H,37,43)(H,38,41)/t17-,22+,23-,24-/m0/s1
InChIKeyVHRRSNLYHNQFEN-JDGBCZCZSA-N
XLogP3.80
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.12
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134283873) is (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is VHRRSNLYHNQFEN-JDGBCZCZSA-N. The full InChI is InChI=1S/C30H33ClF5N3O7S/c1-16(2)24(25(40)30(34,35)36)38-26(41)23-13-22(47(44,45)15-18-8-10-21(46-4)11-9-18)14-39(23)27(42)17(3)37-28(43)29(32,33)19-6-5-7-20(31)12-19/h5-12,16-17,22-24H,13-15H2,1-4H3,(H,37,43)(H,38,41)/t17-,22+,23-,24-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 710.12 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).