1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C33H36N4O4S — CID 142364937

About 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142364937) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142364937
• Molecular Formula: C33H36N4O4S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COCC#Cc1ccc2c(c1)CN(C(C(=O)N1CCCC1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O
• InChI: InChI=1S/C33H36N4O4S/c1-21(2)29(37-19-26-17-23(7-6-16-41-4)11-14-27(26)32(37)39)33(40)36-15-5-8-28(36)31(38)34-18-24-9-12-25(13-10-24)30-22(3)35-20-42-30/h9-14,17,20-21,28-29H,5,8,15-16,18-19H2,1-4H3,(H,34,38)
• InChIKey: BNMQTRLUFNBELT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142364937) is 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COCC#Cc1ccc2c(c1)CN(C(C(=O)N1CCCC1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O.

What is the InChIKey of 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BNMQTRLUFNBELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-21(2)29(37-19-26-17-23(7-6-16-41-4)11-14-27(26)32(37)39)33(40)36-15-5-8-28(36)31(38)34-18-24-9-12-25(13-10-24)30-22(3)35-20-42-30/h9-14,17,20-21,28-29H,5,8,15-16,18-19H2,1-4H3,(H,34,38).

What are the key properties of 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142364937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).