1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide

C33H40N4O4S — CID 167271094

About 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167271094) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167271094
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCc1cc(CNC(=O)C2CC(O)CN2C(=O)C(N2Cc3ccccc3C2=O)C(C)(C)C)ccc1-c1scnc1C
• InChI: InChI=1S/C33H40N4O4S/c1-6-9-22-14-21(12-13-25(22)28-20(2)35-19-42-28)16-34-30(39)27-15-24(38)18-36(27)32(41)29(33(3,4)5)37-17-23-10-7-8-11-26(23)31(37)40/h7-8,10-14,19,24,27,29,38H,6,9,15-18H2,1-5H3,(H,34,39)
• InChIKey: BFXKDBCAXADEGV-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide (CID 167271094) is 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide is CCCc1cc(CNC(=O)C2CC(O)CN2C(=O)C(N2Cc3ccccc3C2=O)C(C)(C)C)ccc1-c1scnc1C.

What is the InChIKey of 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BFXKDBCAXADEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-6-9-22-14-21(12-13-25(22)28-20(2)35-19-42-28)16-34-30(39)27-15-24(38)18-36(27)32(41)29(33(3,4)5)37-17-23-10-7-8-11-26(23)31(37)40/h7-8,10-14,19,24,27,29,38H,6,9,15-18H2,1-5H3,(H,34,39).

What are the key properties of 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 588.77 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-propylphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167271094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).