(4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C31H35N3O4S — CID 163946013

About (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 163946013) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 163946013
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-c2sccc2C)ccc1CNC(=O)C1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C31H35N3O4S/c1-18(2)27(34-16-23-7-5-6-8-25(23)30(34)37)31(38)33-17-24(35)14-26(33)29(36)32-15-22-10-9-21(13-20(22)4)28-19(3)11-12-39-28/h5-13,18,24,26-27,35H,14-17H2,1-4H3,(H,32,36)/t24-,26?,27+/m1/s1
• InChIKey: VZMZCOZOEABZGB-YZLRFICZSA-N
• XLogP: 4.29
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 163946013) is (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(-c2sccc2C)ccc1CNC(=O)C1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O.

What is the InChIKey of (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VZMZCOZOEABZGB-YZLRFICZSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-18(2)27(34-16-23-7-5-6-8-25(23)30(34)37)31(38)33-17-24(35)14-26(33)29(36)32-15-22-10-9-21(13-20(22)4)28-19(3)11-12-39-28/h5-13,18,24,26-27,35H,14-17H2,1-4H3,(H,32,36)/t24-,26?,27+/m1/s1.

What are the key properties of (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163946013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).