5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one

C119H132Br2N12O16S3 — CID 158275428

About 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one

5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one (PubChem CID 158275428) has the molecular formula C119H132Br2N12O16S3 and a molecular weight of 2242.44 g/mol. Its IUPAC name is 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one
• PubChem CID: 158275428
• Molecular Formula: C119H132Br2N12O16S3
• Molecular Weight: 2242.44 g/mol
• Exact Mass: 2238.74
• IUPAC Name: 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(Br)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Br)ccc3C2=O)cc1.[C-]#[N+]c1ccc2c(c1)C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c3scnc3C)cc1)C(C)C)C2
• InChI: InChI=1S/C31H32N4O4S.C31H37N3O4S.C30H32BrN3O4S.C27H31BrN2O4/c1-18(2)28(35-15-22-10-11-23(32-4)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29;1-20-28(39-19-32-20)23-13-10-21(11-14-23)12-15-26(36)25-17-24(35)18-34(25)30(38)29(31(2,3)4)33-27(37)16-22-8-6-5-7-9-22;1-17(2)27(34-14-21-12-22(31)9-10-24(21)29(34)37)30(38)33-15-23(35)13-25(33)26(36)11-6-19-4-7-20(8-5-19)28-18(3)32-16-39-28;1-16(2)25(30-14-19-6-4-5-7-22(19)26(30)33)27(34)29-15-21(31)13-23(29)24(32)12-17(3)18-8-10-20(28)11-9-18/h5-6,8-11,13,17-18,24,26,28,36H,7,12,14-16H2,1-3H3;5-11,13-14,19,24-25,29,35H,12,15-18H2,1-4H3,(H,33,37);4-5,7-10,12,16-17,23,25,27,35H,6,11,13-15H2,1-3H3;4-11,16-17,21,23,25,31H,12-15H2,1-3H3/t24-,26+,28+;24-,25+,29-;23-,25+,27+;17-,21-,23+,25+/m1111/s1
• InChIKey: GJNXLUNKRHVJHM-CWPGVDKUSA-N
• XLogP: 18.35
• TPSA: 363.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.44
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one?

The IUPAC name of 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one (CID 158275428) is 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one.

What is the SMILES notation for 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one?

The canonical SMILES for 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(Br)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Br)ccc3C2=O)cc1.[C-]#[N+]c1ccc2c(c1)C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c3scnc3C)cc1)C(C)C)C2.

What is the InChIKey of 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one?

The InChIKey is GJNXLUNKRHVJHM-CWPGVDKUSA-N. The full InChI is InChI=1S/C31H32N4O4S.C31H37N3O4S.C30H32BrN3O4S.C27H31BrN2O4/c1-18(2)28(35-15-22-10-11-23(32-4)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29;1-20-28(39-19-32-20)23-13-10-21(11-14-23)12-15-26(36)25-17-24(35)18-34(25)30(38)29(31(2,3)4)33-27(37)16-22-8-6-5-7-9-22;1-17(2)27(34-14-21-12-22(31)9-10-24(21)29(34)37)30(38)33-15-23(35)13-25(33)26(36)11-6-19-4-7-20(8-5-19)28-18(3)32-16-39-28;1-16(2)25(30-14-19-6-4-5-7-22(19)26(30)33)27(34)29-15-21(31)13-23(29)24(32)12-17(3)18-8-10-20(28)11-9-18/h5-6,8-11,13,17-18,24,26,28,36H,7,12,14-16H2,1-3H3;5-11,13-14,19,24-25,29,35H,12,15-18H2,1-4H3,(H,33,37);4-5,7-10,12,16-17,23,25,27,35H,6,11,13-15H2,1-3H3;4-11,16-17,21,23,25,31H,12-15H2,1-3H3/t24-,26+,28+;24-,25+,29-;23-,25+,27+;17-,21-,23+,25+/m1111/s1.

What are the key properties of 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one?

5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one has a molecular weight of 2242.44 g/mol, XLogP of 18.35, 32 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(2S)-1-[(2S,4R)-4-hydroxy-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)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one is sourced from PubChem (CID 158275428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).