2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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

C56H61BrFN5O8S — CID 157097299

About 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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 (PubChem CID 157097299) has the molecular formula C56H61BrFN5O8S and a molecular weight of 1063.10 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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
• PubChem CID: 157097299
• Molecular Formula: C56H61BrFN5O8S
• Molecular Weight: 1063.10 g/mol
• Exact Mass: 1061.34
• IUPAC Name: 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Br)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(F)ccc3C2=O)cc1
• InChI: InChI=1S/C30H32FN3O4S.C26H29BrN2O4/c1-17(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)24(29-14-18-5-3-4-6-21(18)25(29)32)26(33)28-15-20(30)13-22(28)23(31)12-9-17-7-10-19(27)11-8-17/h4-5,7-10,12,16-17,23,25,27,35H,6,11,13-15H2,1-3H3;3-8,10-11,16,20,22,24,30H,9,12-15H2,1-2H3/t23-,25+,27+;20-,22+,24+/m11/s1
• InChIKey: AFIZWGOUOOBZNL-OHFNXTSZSA-N
• XLogP: 7.99
• TPSA: 168.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.10
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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?

The IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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 (CID 157097299) is 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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.

What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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?

The canonical SMILES for 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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 is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(Br)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(F)ccc3C2=O)cc1.

What is the InChIKey of 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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?

The InChIKey is AFIZWGOUOOBZNL-OHFNXTSZSA-N. The full InChI is InChI=1S/C30H32FN3O4S.C26H29BrN2O4/c1-17(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)24(29-14-18-5-3-4-6-21(18)25(29)32)26(33)28-15-20(30)13-22(28)23(31)12-9-17-7-10-19(27)11-8-17/h4-5,7-10,12,16-17,23,25,27,35H,6,11,13-15H2,1-3H3;3-8,10-11,16,20,22,24,30H,9,12-15H2,1-2H3/t23-,25+,27+;20-,22+,24+/m11/s1.

What are the key properties of 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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 has a molecular weight of 1063.10 g/mol, XLogP of 7.99, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-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 is sourced from PubChem (CID 157097299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).