(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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

C32H36ClF5N4O8S — CID 134283958

IUPAC(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C32H36ClF5N4O8S/c1-17(2)25(26(43)32(37,38)30(47)39-16-31(34,35)36)41-28(45)24-13-23(51(48,49)15-19-8-10-22(50-4)11-9-19)14-42(24)29(46)18(3)40-27(44)20-6-5-7-21(33)12-20/h5-12,17-18,23-25H,13-16H2,1-4H3,(H,39,47)(H,40,44)(H,41,45)/t18-,23+,24-,25-/m0/s1
InChIKeyGVMKVWLQLDVOBL-PVUOONDNSA-N
MW767.17 g/mol
LogP3.08
Rot. Bonds14

About (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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 134283958) has the molecular formula C32H36ClF5N4O8S and a molecular weight of 767.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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 CID134283958
Molecular FormulaC32H36ClF5N4O8S
Molecular Weight767.17 g/mol
Exact Mass766.19
IUPAC Name(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C32H36ClF5N4O8S/c1-17(2)25(26(43)32(37,38)30(47)39-16-31(34,35)36)41-28(45)24-13-23(51(48,49)15-19-8-10-22(50-4)11-9-19)14-42(24)29(46)18(3)40-27(44)20-6-5-7-21(33)12-20/h5-12,17-18,23-25H,13-16H2,1-4H3,(H,39,47)(H,40,44)(H,41,45)/t18-,23+,24-,25-/m0/s1
InChIKeyGVMKVWLQLDVOBL-PVUOONDNSA-N
XLogP3.08
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.17
LogP ≤ 53.08
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-[(3-chlorobenzoyl)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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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 134283958) is (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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 GVMKVWLQLDVOBL-PVUOONDNSA-N. The full InChI is InChI=1S/C32H36ClF5N4O8S/c1-17(2)25(26(43)32(37,38)30(47)39-16-31(34,35)36)41-28(45)24-13-23(51(48,49)15-19-8-10-22(50-4)11-9-19)14-42(24)29(46)18(3)40-27(44)20-6-5-7-21(33)12-20/h5-12,17-18,23-25H,13-16H2,1-4H3,(H,39,47)(H,40,44)(H,41,45)/t18-,23+,24-,25-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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 767.17 g/mol, XLogP of 3.08, 14 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-[(3-chlorobenzoyl)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 134283958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).