1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C38H51N5O7S — CID 145262070

About 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 145262070) has the molecular formula C38H51N5O7S and a molecular weight of 721.92 g/mol. Its IUPAC name is 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 145262070
• Molecular Formula: C38H51N5O7S
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.35
• IUPAC Name: 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)Nc1ccc(OCCCOCCCOCC(=O)NC(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C38H51N5O7S/c1-26-34(51-25-40-26)29-12-10-28(11-13-29)23-39-36(46)32-9-6-18-43(32)37(47)35(38(3,4)5)42-33(45)24-49-21-7-19-48-20-8-22-50-31-16-14-30(15-17-31)41-27(2)44/h10-17,25,32,35H,6-9,18-24H2,1-5H3,(H,39,46)(H,41,44)(H,42,45)
• InChIKey: JTNCXMBPISSDSS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 145262070) is 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(OCCCOCCCOCC(=O)NC(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JTNCXMBPISSDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O7S/c1-26-34(51-25-40-26)29-12-10-28(11-13-29)23-39-36(46)32-9-6-18-43(32)37(47)35(38(3,4)5)42-33(45)24-49-21-7-19-48-20-8-22-50-31-16-14-30(15-17-31)41-27(2)44/h10-17,25,32,35H,6-9,18-24H2,1-5H3,(H,39,46)(H,41,44)(H,42,45).

What are the key properties of 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 721.92 g/mol, XLogP of 5.11, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145262070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).