(2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C135H158N18O20S3 — CID 167559015

IUPAC(2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@](C)(O)C[C@H]1C(=O)O)N1Cc2ccccc2C1=O.Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c(C)c1.Cc1ccccc1CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cnccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccccn2)C(C)(C)C)cc1
InChIInChI=1S/C32H40N4O4S.C31H34N4O4.C28H33N5O4S.C25H27N3O3S.C19H24N2O5/c1-20-8-6-7-9-23(20)14-15-27(38)35-29(32(3,4)5)31(40)36-18-25(37)16-26(36)30(39)33-17-22-10-12-24(13-11-22)28-21(2)34-19-41-28;1-19(2)28(35-17-23-6-4-5-7-26(23)30(35)38)31(39)34-18-24(36)14-27(34)29(37)33-16-21-8-10-22(11-9-21)25-12-13-32-15-20(25)3;1-17-23(38-16-31-17)19-10-8-18(9-11-19)14-30-26(36)22-13-20(34)15-33(22)27(37)24(28(2,3)4)32-25(35)21-7-5-6-12-29-21;1-15-4-9-21(16(2)10-15)25(31)28-13-20(29)11-22(28)24(30)26-12-18-5-7-19(8-6-18)23-17(3)27-14-32-23;1-11(2)15(20-9-12-6-4-5-7-13(12)16(20)22)17(23)21-10-19(3,26)8-14(21)18(24)25/h6-13,19,25-26,29,37H,14-18H2,1-5H3,(H,33,39)(H,35,38);4-13,15,19,24,27-28,36H,14,16-18H2,1-3H3,(H,33,37);5-12,16,20,22,24,34H,13-15H2,1-4H3,(H,30,36)(H,32,35);4-10,14,20,22,29H,11-13H2,1-3H3,(H,26,30);4-7,11,14-15,26H,8-10H2,1-3H3,(H,24,25)/t25-,26+,29-;24-,27+,28+;20-,22+,24-;20-,22+;14-,15-,19+/m11110/s1
InChIKeyDJXOWZSDEQSGKR-DSDJRZMMSA-N
MW2449.06 g/mol
LogP15.15
Rot. Bonds32

About (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide

(2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 167559015) has the molecular formula C135H158N18O20S3 and a molecular weight of 2449.06 g/mol. Its IUPAC name is (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID167559015
Molecular FormulaC135H158N18O20S3
Molecular Weight2449.06 g/mol
Exact Mass2447.11
IUPAC Name(2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@](C)(O)C[C@H]1C(=O)O)N1Cc2ccccc2C1=O.Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c(C)c1.Cc1ccccc1CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cnccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccccn2)C(C)(C)C)cc1
InChIInChI=1S/C32H40N4O4S.C31H34N4O4.C28H33N5O4S.C25H27N3O3S.C19H24N2O5/c1-20-8-6-7-9-23(20)14-15-27(38)35-29(32(3,4)5)31(40)36-18-25(37)16-26(36)30(39)33-17-22-10-12-24(13-11-22)28-21(2)34-19-41-28;1-19(2)28(35-17-23-6-4-5-7-26(23)30(35)38)31(39)34-18-24(36)14-27(34)29(37)33-16-21-8-10-22(11-9-21)25-12-13-32-15-20(25)3;1-17-23(38-16-31-17)19-10-8-18(9-11-19)14-30-26(36)22-13-20(34)15-33(22)27(37)24(28(2,3)4)32-25(35)21-7-5-6-12-29-21;1-15-4-9-21(16(2)10-15)25(31)28-13-20(29)11-22(28)24(30)26-12-18-5-7-19(8-6-18)23-17(3)27-14-32-23;1-11(2)15(20-9-12-6-4-5-7-13(12)16(20)22)17(23)21-10-19(3,26)8-14(21)18(24)25/h6-13,19,25-26,29,37H,14-18H2,1-5H3,(H,33,39)(H,35,38);4-13,15,19,24,27-28,36H,14,16-18H2,1-3H3,(H,33,37);5-12,16,20,22,24,34H,13-15H2,1-4H3,(H,30,36)(H,32,35);4-10,14,20,22,29H,11-13H2,1-3H3,(H,26,30);4-7,11,14-15,26H,8-10H2,1-3H3,(H,24,25)/t25-,26+,29-;24-,27+,28+;20-,22+,24-;20-,22+;14-,15-,19+/m11110/s1
InChIKeyDJXOWZSDEQSGKR-DSDJRZMMSA-N
XLogP15.15
TPSA519.67 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002449.06
LogP ≤ 515.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529171
2-amino-3,3,3-trifluoro-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one;1-[(2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methyl-4-pyridinyl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide;N-[1,1,1-trifluoro-3-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]acetamide
CID 159168717
(2S,4R)-1-[(2S)-2-(6-chloro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167677132
2-[(2S)-1-[(2S,3R,4S)-3,4-dihydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)propan-1-one
CID 161186363
(4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155074546
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
CID 142464681
(2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 153216585
(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-[3-[6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146520420
(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529189
(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529199
(2S,3R,4S)-4-hydroxy-3-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146521569
tris((4R)-4-hydroxy-2-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167545312

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 167559015) is (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@](C)(O)C[C@H]1C(=O)O)N1Cc2ccccc2C1=O.Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c(C)c1.Cc1ccccc1CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cnccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccccn2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is DJXOWZSDEQSGKR-DSDJRZMMSA-N. The full InChI is InChI=1S/C32H40N4O4S.C31H34N4O4.C28H33N5O4S.C25H27N3O3S.C19H24N2O5/c1-20-8-6-7-9-23(20)14-15-27(38)35-29(32(3,4)5)31(40)36-18-25(37)16-26(36)30(39)33-17-22-10-12-24(13-11-22)28-21(2)34-19-41-28;1-19(2)28(35-17-23-6-4-5-7-26(23)30(35)38)31(39)34-18-24(36)14-27(34)29(37)33-16-21-8-10-22(11-9-21)25-12-13-32-15-20(25)3;1-17-23(38-16-31-17)19-10-8-18(9-11-19)14-30-26(36)22-13-20(34)15-33(22)27(37)24(28(2,3)4)32-25(35)21-7-5-6-12-29-21;1-15-4-9-21(16(2)10-15)25(31)28-13-20(29)11-22(28)24(30)26-12-18-5-7-19(8-6-18)23-17(3)27-14-32-23;1-11(2)15(20-9-12-6-4-5-7-13(12)16(20)22)17(23)21-10-19(3,26)8-14(21)18(24)25/h6-13,19,25-26,29,37H,14-18H2,1-5H3,(H,33,39)(H,35,38);4-13,15,19,24,27-28,36H,14,16-18H2,1-3H3,(H,33,37);5-12,16,20,22,24,34H,13-15H2,1-4H3,(H,30,36)(H,32,35);4-10,14,20,22,29H,11-13H2,1-3H3,(H,26,30);4-7,11,14-15,26H,8-10H2,1-3H3,(H,24,25)/t25-,26+,29-;24-,27+,28+;20-,22+,24-;20-,22+;14-,15-,19+/m11110/s1.
What are the key properties of (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
(2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 2449.06 g/mol, XLogP of 15.15, 32 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,4-dimethylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 167559015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).