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;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)butan-1-one;(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

C138H154N16O22S4 — CID 159936392

IUPAC2-[(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;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)butan-1-one;(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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnoc2)cc1)N1Cc2ccccc2C1=O.CCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)c1cc(C)no1.Cc1cc([C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)on1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@](C)(O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C31H35N3O4S.C30H33N3O5S.C28H30N4O5.C25H29N3O4S.C24H27N3O4S/c1-19(2)27(33-16-23-7-5-6-8-24(23)29(33)36)30(37)34-17-31(4,38)15-25(34)26(35)14-11-21-9-12-22(13-10-21)28-20(3)32-18-39-28;1-17(2)25(32-14-21-6-4-5-7-22(21)29(32)37)30(38)33-15-24(35)27(36)26(33)23(34)13-10-19-8-11-20(12-9-19)28-18(3)31-16-39-28;1-17(2)25(32-14-20-5-3-4-6-23(20)27(32)35)28(36)31-15-22(33)11-24(31)26(34)29-12-18-7-9-19(10-8-18)21-13-30-37-16-21;1-4-20(23-11-15(2)27-32-23)25(31)28-13-19(29)12-21(28)22(30)10-7-17-5-8-18(9-6-17)24-16(3)26-14-33-24;1-14-10-22(31-26-14)15(2)24(30)27-12-19(28)11-20(27)21(29)9-6-17-4-7-18(8-5-17)23-16(3)25-13-32-23/h5-10,12-13,18-19,25,27,38H,11,14-17H2,1-4H3;4-9,11-12,16-17,24-27,35-36H,10,13-15H2,1-3H3;3-10,13,16-17,22,24-25,33H,11-12,14-15H2,1-2H3,(H,29,34);5-6,8-9,11,14,19-21,29H,4,7,10,12-13H2,1-3H3;4-5,7-8,10,13,15,19-20,28H,6,9,11-12H2,1-3H3/t25-,27-,31+;24-,25-,26+,27-;22-,24+,25+;19-,20?,21+;15-,19-,20+/m00111/s1
InChIKeyOAHOCAFIXHALFZ-CFDJFDFQSA-N
MW2517.11 g/mol
LogP18.24
Rot. Bonds38

About 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;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)butan-1-one;(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

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;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)butan-1-one;(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 (PubChem CID 159936392) has the molecular formula C138H154N16O22S4 and a molecular weight of 2517.11 g/mol. Its IUPAC name is 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;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)butan-1-one;(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.

Molecular Properties

Compound Name2-[(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;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)butan-1-one;(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
PubChem CID159936392
Molecular FormulaC138H154N16O22S4
Molecular Weight2517.11 g/mol
Exact Mass2515.03
IUPAC Name2-[(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;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)butan-1-one;(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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnoc2)cc1)N1Cc2ccccc2C1=O.CCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)c1cc(C)no1.Cc1cc([C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)on1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@](C)(O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C31H35N3O4S.C30H33N3O5S.C28H30N4O5.C25H29N3O4S.C24H27N3O4S/c1-19(2)27(33-16-23-7-5-6-8-24(23)29(33)36)30(37)34-17-31(4,38)15-25(34)26(35)14-11-21-9-12-22(13-10-21)28-20(3)32-18-39-28;1-17(2)25(32-14-21-6-4-5-7-22(21)29(32)37)30(38)33-15-24(35)27(36)26(33)23(34)13-10-19-8-11-20(12-9-19)28-18(3)31-16-39-28;1-17(2)25(32-14-20-5-3-4-6-23(20)27(32)35)28(36)31-15-22(33)11-24(31)26(34)29-12-18-7-9-19(10-8-18)21-13-30-37-16-21;1-4-20(23-11-15(2)27-32-23)25(31)28-13-19(29)12-21(28)22(30)10-7-17-5-8-18(9-6-17)24-16(3)26-14-33-24;1-14-10-22(31-26-14)15(2)24(30)27-12-19(28)11-20(27)21(29)9-6-17-4-7-18(8-5-17)23-16(3)25-13-32-23/h5-10,12-13,18-19,25,27,38H,11,14-17H2,1-4H3;4-9,11-12,16-17,24-27,35-36H,10,13-15H2,1-3H3;3-10,13,16-17,22,24-25,33H,11-12,14-15H2,1-2H3,(H,29,34);5-6,8-9,11,14,19-21,29H,4,7,10,12-13H2,1-3H3;4-5,7-8,10,13,15,19-20,28H,6,9,11-12H2,1-3H3/t25-,27-,31+;24-,25-,26+,27-;22-,24+,25+;19-,20?,21+;15-,19-,20+/m00111/s1
InChIKeyOAHOCAFIXHALFZ-CFDJFDFQSA-N
XLogP18.24
TPSA510.89 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms180
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002517.11
LogP ≤ 518.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Analyze 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;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)butan-1-one;(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;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)butan-1-one;(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?
The IUPAC name of 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;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)butan-1-one;(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 159936392) is 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;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)butan-1-one;(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.
What is the SMILES notation for 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;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)butan-1-one;(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?
The canonical SMILES for 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;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)butan-1-one;(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 is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnoc2)cc1)N1Cc2ccccc2C1=O.CCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)c1cc(C)no1.Cc1cc([C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)on1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@](C)(O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 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;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)butan-1-one;(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?
The InChIKey is OAHOCAFIXHALFZ-CFDJFDFQSA-N. The full InChI is InChI=1S/C31H35N3O4S.C30H33N3O5S.C28H30N4O5.C25H29N3O4S.C24H27N3O4S/c1-19(2)27(33-16-23-7-5-6-8-24(23)29(33)36)30(37)34-17-31(4,38)15-25(34)26(35)14-11-21-9-12-22(13-10-21)28-20(3)32-18-39-28;1-17(2)25(32-14-21-6-4-5-7-22(21)29(32)37)30(38)33-15-24(35)27(36)26(33)23(34)13-10-19-8-11-20(12-9-19)28-18(3)31-16-39-28;1-17(2)25(32-14-20-5-3-4-6-23(20)27(32)35)28(36)31-15-22(33)11-24(31)26(34)29-12-18-7-9-19(10-8-18)21-13-30-37-16-21;1-4-20(23-11-15(2)27-32-23)25(31)28-13-19(29)12-21(28)22(30)10-7-17-5-8-18(9-6-17)24-16(3)26-14-33-24;1-14-10-22(31-26-14)15(2)24(30)27-12-19(28)11-20(27)21(29)9-6-17-4-7-18(8-5-17)23-16(3)25-13-32-23/h5-10,12-13,18-19,25,27,38H,11,14-17H2,1-4H3;4-9,11-12,16-17,24-27,35-36H,10,13-15H2,1-3H3;3-10,13,16-17,22,24-25,33H,11-12,14-15H2,1-2H3,(H,29,34);5-6,8-9,11,14,19-21,29H,4,7,10,12-13H2,1-3H3;4-5,7-8,10,13,15,19-20,28H,6,9,11-12H2,1-3H3/t25-,27-,31+;24-,25-,26+,27-;22-,24+,25+;19-,20?,21+;15-,19-,20+/m00111/s1.
What are the key properties of 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;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)butan-1-one;(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?
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;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)butan-1-one;(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 has a molecular weight of 2517.11 g/mol, XLogP of 18.24, 38 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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;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)butan-1-one;(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 is sourced from PubChem (CID 159936392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).