7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one

C90H96BrN9O12S3 — CID 162113073

About 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one

7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one (PubChem CID 162113073) has the molecular formula C90H96BrN9O12S3 and a molecular weight of 1671.91 g/mol. Its IUPAC name is 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one
• PubChem CID: 162113073
• Molecular Formula: C90H96BrN9O12S3
• Molecular Weight: 1671.91 g/mol
• Exact Mass: 1669.55
• IUPAC Name: 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)(C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(N3Cc4ccccc4C3=O)CCCC2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cccc(Br)c3C2=O)cc1
• InChI: InChI=1S/C31H33N3O4S.C30H32BrN3O4S.C29H31N3O4S/c1-20-28(39-19-32-20)22-11-8-21(9-12-22)10-13-27(36)26-16-24(35)18-33(26)30(38)31(14-4-5-15-31)34-17-23-6-2-3-7-25(23)29(34)37;1-17(2)27(34-14-21-5-4-6-23(31)26(21)29(34)37)30(38)33-15-22(35)13-24(33)25(36)12-9-19-7-10-20(11-8-19)28-18(3)32-16-39-28;1-18-26(37-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-14-22(33)16-31(24)28(36)29(2,3)32-15-21-6-4-5-7-23(21)27(32)35/h2-3,6-9,11-12,19,24,26,35H,4-5,10,13-18H2,1H3;4-8,10-11,16-17,22,24,27,35H,9,12-15H2,1-3H3;4-9,11-12,17,22,24,33H,10,13-16H2,1-3H3/t24-,26+;22-,24+,27+;22-,24+/m111/s1
• InChIKey: ZGKDYJSBBKBKGN-PZCKITLTSA-N
• XLogP: 13.59
• TPSA: 272.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.91
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one (CID 162113073) is 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)(C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(N3Cc4ccccc4C3=O)CCCC2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cccc(Br)c3C2=O)cc1.

What is the InChIKey of 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one?

The InChIKey is ZGKDYJSBBKBKGN-PZCKITLTSA-N. The full InChI is InChI=1S/C31H33N3O4S.C30H32BrN3O4S.C29H31N3O4S/c1-20-28(39-19-32-20)22-11-8-21(9-12-22)10-13-27(36)26-16-24(35)18-33(26)30(38)31(14-4-5-15-31)34-17-23-6-2-3-7-25(23)29(34)37;1-17(2)27(34-14-21-5-4-6-23(31)26(21)29(34)37)30(38)33-15-22(35)13-24(33)25(36)12-9-19-7-10-20(11-8-19)28-18(3)32-16-39-28;1-18-26(37-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-14-22(33)16-31(24)28(36)29(2,3)32-15-21-6-4-5-7-23(21)27(32)35/h2-3,6-9,11-12,19,24,26,35H,4-5,10,13-18H2,1H3;4-8,10-11,16-17,22,24,27,35H,9,12-15H2,1-3H3;4-9,11-12,17,22,24,33H,10,13-16H2,1-3H3/t24-,26+;22-,24+,27+;22-,24+/m111/s1.

What are the key properties of 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one?

7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one has a molecular weight of 1671.91 g/mol, XLogP of 13.59, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-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-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopentyl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 162113073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).