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

C33H38ClF5N4O9S — CID 134283950

IUPAC(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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
SMILESCOC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C33H38ClF5N4O9S/c1-18(2)26(27(44)33(38,39)31(48)40-17-32(35,36)37)42-29(46)25-13-23(53(49,50)16-19-8-10-22(52-4)11-9-19)14-43(25)30(47)24(15-51-3)41-28(45)20-6-5-7-21(34)12-20/h5-12,18,23-26H,13-17H2,1-4H3,(H,40,48)(H,41,45)(H,42,46)/t23-,24+,25+,26+/m1/s1
InChIKeyJBJSGPBSBJMIJI-RSYZFUPGSA-N
MW797.20 g/mol
LogP2.70
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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]-3-methoxypropanoyl]-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 134283950) has the molecular formula C33H38ClF5N4O9S and a molecular weight of 797.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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]-3-methoxypropanoyl]-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 CID134283950
Molecular FormulaC33H38ClF5N4O9S
Molecular Weight797.20 g/mol
Exact Mass796.20
IUPAC Name(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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
SMILESCOC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C33H38ClF5N4O9S/c1-18(2)26(27(44)33(38,39)31(48)40-17-32(35,36)37)42-29(46)25-13-23(53(49,50)16-19-8-10-22(52-4)11-9-19)14-43(25)30(47)24(15-51-3)41-28(45)20-6-5-7-21(34)12-20/h5-12,18,23-26H,13-17H2,1-4H3,(H,40,48)(H,41,45)(H,42,46)/t23-,24+,25+,26+/m1/s1
InChIKeyJBJSGPBSBJMIJI-RSYZFUPGSA-N
XLogP2.70
TPSA177.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.20
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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 5
CID 134283967
US11001555, Example 7
CID 134283968
US11001555, Example 2
CID 134283985
US11001555, Example 13
CID 138720760
US10870623, Example 21
CID 134283867
CID 134283868
CID 134283868
US10870623, Example 3
CID 134283873
(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 134283882
US10870623, Example 22
CID 134283883
US10870623, Example 5
CID 134283891

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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]-3-methoxypropanoyl]-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 134283950) is (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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]-3-methoxypropanoyl]-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]-3-methoxypropanoyl]-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 COC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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 JBJSGPBSBJMIJI-RSYZFUPGSA-N. The full InChI is InChI=1S/C33H38ClF5N4O9S/c1-18(2)26(27(44)33(38,39)31(48)40-17-32(35,36)37)42-29(46)25-13-23(53(49,50)16-19-8-10-22(52-4)11-9-19)14-43(25)30(47)24(15-51-3)41-28(45)20-6-5-7-21(34)12-20/h5-12,18,23-26H,13-17H2,1-4H3,(H,40,48)(H,41,45)(H,42,46)/t23-,24+,25+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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]-3-methoxypropanoyl]-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 797.20 g/mol, XLogP of 2.70, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-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 134283950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).