1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C32H48N4O5S — CID 171837534

About 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171837534) has the molecular formula C32H48N4O5S and a molecular weight of 600.83 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171837534
• Molecular Formula: C32H48N4O5S
• Molecular Weight: 600.83 g/mol
• Exact Mass: 600.33
• IUPAC Name: 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCCOCCC(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C32H48N4O5S/c1-22(2)13-16-40-18-19-41-17-14-27(37)35-29(32(4,5)6)31(39)36-15-7-8-26(36)30(38)33-20-24-9-11-25(12-10-24)28-23(3)34-21-42-28/h9-12,21-22,26,29H,7-8,13-20H2,1-6H3,(H,33,38)(H,35,37)
• InChIKey: FQATUHCLIPZZRL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.83
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171837534) is 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCCOCCC(C)C)C(C)(C)C)cc1.

What is the InChIKey of 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FQATUHCLIPZZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O5S/c1-22(2)13-16-40-18-19-41-17-14-27(37)35-29(32(4,5)6)31(39)36-15-7-8-26(36)30(38)33-20-24-9-11-25(12-10-24)28-23(3)34-21-42-28/h9-12,21-22,26,29H,7-8,13-20H2,1-6H3,(H,33,38)(H,35,37).

What are the key properties of 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 600.83 g/mol, XLogP of 4.73, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171837534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).