2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C32H34N4O4S — CID 159976427

About 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 159976427) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 159976427
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: Cc1ncsc1-c1ccc([C@]2(C)CC(C3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)=NC2=O)cc1
• InChI: InChI=1S/C32H34N4O4S/c1-18(2)27(36-15-21-7-5-6-8-24(21)29(36)38)30(39)35-16-23(37)13-26(35)25-14-32(4,31(40)34-25)22-11-9-20(10-12-22)28-19(3)33-17-41-28/h5-12,17-18,23,26-27,37H,13-16H2,1-4H3/t23-,26?,27+,32+/m1/s1
• InChIKey: UELXJFMTRFMLJZ-RZQUAJQWSA-N
• XLogP: 4.39
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 159976427) is 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is Cc1ncsc1-c1ccc([C@]2(C)CC(C3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)=NC2=O)cc1.

What is the InChIKey of 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is UELXJFMTRFMLJZ-RZQUAJQWSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-18(2)27(36-15-21-7-5-6-8-24(21)29(36)38)30(39)35-16-23(37)13-26(35)25-14-32(4,31(40)34-25)22-11-9-20(10-12-22)28-19(3)33-17-41-28/h5-12,17-18,23,26-27,37H,13-16H2,1-4H3/t23-,26?,27+,32+/m1/s1.

What are the key properties of 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 570.72 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 159976427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).