(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H36N4O4S — CID 163951292

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163951292) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163951292
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H]1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N2Cc3ccccc3C2=O)C(C)(C)C)C1
• InChI: InChI=1S/C31H36N4O4S/c1-19-26(40-18-33-19)21-12-10-20(11-13-21)15-32-28(36)25-14-23(39-5)17-34(25)30(38)27(31(2,3)4)35-16-22-8-6-7-9-24(22)29(35)37/h6-13,18,23,25,27H,14-17H2,1-5H3,(H,32,36)/t23-,25+,27-/m1/s1
• InChIKey: RZNPVXUHAWOGGV-NRRYGQPISA-N
• XLogP: 4.42
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163951292) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N2Cc3ccccc3C2=O)C(C)(C)C)C1.

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

The InChIKey is RZNPVXUHAWOGGV-NRRYGQPISA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-19-26(40-18-33-19)21-12-10-20(11-13-21)15-32-28(36)25-14-23(39-5)17-34(25)30(38)27(31(2,3)4)35-16-22-8-6-7-9-24(22)29(35)37/h6-13,18,23,25,27H,14-17H2,1-5H3,(H,32,36)/t23-,25+,27-/m1/s1.

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163951292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).