2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide

C149H167N13O18S5 — CID 161340338

IUPAC2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCC2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCOCC2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2c2cccc(Oc3ccccc3)c2)cc1.Cc1ncsc1-c1ccc(CCC(=S)[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](S)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C31H38N2O5.C30H33N3O3S2.C30H36N2O4.C29H32N4O3S2.C29H28N2O3S/c1-20(2)29(33-18-24-5-3-4-6-26(24)30(33)36)31(37)32-19-25(34)17-27(32)28(35)12-9-21-7-10-22(11-8-21)23-13-15-38-16-14-23;1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)35)30(36)32-16-23(34)14-25(32)26(37)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-19(2)28(32-17-23-6-3-4-9-25(23)29(32)35)30(36)31-18-24(33)16-26(31)27(34)15-12-20-10-13-22(14-11-20)21-7-5-8-21;1-17(2)25(33-14-21-6-4-5-7-23(21)28(33)35)29(36)32-15-22(37)12-24(32)27(34)30-13-19-8-10-20(11-9-19)26-18(3)31-16-38-26;1-20-29(35-19-30-20)22-13-10-21(11-14-22)12-15-28(33)27-17-24(32)18-31(27)23-6-5-9-26(16-23)34-25-7-3-2-4-8-25/h3-8,10-11,20,23,25,27,29,34H,9,12-19H2,1-2H3;4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;3-4,6,9-11,13-14,19,21,24,26,28,33H,5,7-8,12,15-18H2,1-2H3;4-11,16-17,22,24-25,37H,12-15H2,1-3H3,(H,30,34);2-11,13-14,16,19,24,27,32H,12,15,17-18H2,1H3/t25-,27+,29+;23-,25+,27+;24-,26+,28+;22-,24+,25+;24-,27+/m11111/s1
InChIKeyVMOQVGKUXHKSNU-TUKHPMFOSA-N
MW2588.38 g/mol
LogP23.25
Rot. Bonds39

About 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide

2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide (PubChem CID 161340338) has the molecular formula C149H167N13O18S5 and a molecular weight of 2588.38 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide
PubChem CID161340338
Molecular FormulaC149H167N13O18S5
Molecular Weight2588.38 g/mol
Exact Mass2586.12
IUPAC Name2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCC2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCOCC2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2c2cccc(Oc3ccccc3)c2)cc1.Cc1ncsc1-c1ccc(CCC(=S)[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](S)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C31H38N2O5.C30H33N3O3S2.C30H36N2O4.C29H32N4O3S2.C29H28N2O3S/c1-20(2)29(33-18-24-5-3-4-6-26(24)30(33)36)31(37)32-19-25(34)17-27(32)28(35)12-9-21-7-10-22(11-8-21)23-13-15-38-16-14-23;1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)35)30(36)32-16-23(34)14-25(32)26(37)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-19(2)28(32-17-23-6-3-4-9-25(23)29(32)35)30(36)31-18-24(33)16-26(31)27(34)15-12-20-10-13-22(14-11-20)21-7-5-8-21;1-17(2)25(33-14-21-6-4-5-7-23(21)28(33)35)29(36)32-15-22(37)12-24(32)27(34)30-13-19-8-10-20(11-9-19)26-18(3)31-16-38-26;1-20-29(35-19-30-20)22-13-10-21(11-14-22)12-15-28(33)27-17-24(32)18-31(27)23-6-5-9-26(16-23)34-25-7-3-2-4-8-25/h3-8,10-11,20,23,25,27,29,34H,9,12-19H2,1-2H3;4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;3-4,6,9-11,13-14,19,21,24,26,28,33H,5,7-8,12,15-18H2,1-2H3;4-11,16-17,22,24-25,37H,12-15H2,1-3H3,(H,30,34);2-11,13-14,16,19,24,27,32H,12,15,17-18H2,1H3/t25-,27+,29+;23-,25+,27+;24-,26+,28+;22-,24+,25+;24-,27+/m11111/s1
InChIKeyVMOQVGKUXHKSNU-TUKHPMFOSA-N
XLogP23.25
TPSA384.08 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms185
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002588.38
LogP ≤ 523.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide (CID 161340338) is 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCC2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCOCC2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2c2cccc(Oc3ccccc3)c2)cc1.Cc1ncsc1-c1ccc(CCC(=S)[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](S)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is VMOQVGKUXHKSNU-TUKHPMFOSA-N. The full InChI is InChI=1S/C31H38N2O5.C30H33N3O3S2.C30H36N2O4.C29H32N4O3S2.C29H28N2O3S/c1-20(2)29(33-18-24-5-3-4-6-26(24)30(33)36)31(37)32-19-25(34)17-27(32)28(35)12-9-21-7-10-22(11-8-21)23-13-15-38-16-14-23;1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)35)30(36)32-16-23(34)14-25(32)26(37)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-19(2)28(32-17-23-6-3-4-9-25(23)29(32)35)30(36)31-18-24(33)16-26(31)27(34)15-12-20-10-13-22(14-11-20)21-7-5-8-21;1-17(2)25(33-14-21-6-4-5-7-23(21)28(33)35)29(36)32-15-22(37)12-24(32)27(34)30-13-19-8-10-20(11-9-19)26-18(3)31-16-38-26;1-20-29(35-19-30-20)22-13-10-21(11-14-22)12-15-28(33)27-17-24(32)18-31(27)23-6-5-9-26(16-23)34-25-7-3-2-4-8-25/h3-8,10-11,20,23,25,27,29,34H,9,12-19H2,1-2H3;4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;3-4,6,9-11,13-14,19,21,24,26,28,33H,5,7-8,12,15-18H2,1-2H3;4-11,16-17,22,24-25,37H,12-15H2,1-3H3,(H,30,34);2-11,13-14,16,19,24,27,32H,12,15,17-18H2,1H3/t25-,27+,29+;23-,25+,27+;24-,26+,28+;22-,24+,25+;24-,27+/m11111/s1.
What are the key properties of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide?
2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 2588.38 g/mol, XLogP of 23.25, 39 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 161340338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).