1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane

C38H53N5O6S — CID 145127169

About 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane

1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane (PubChem CID 145127169) has the molecular formula C38H53N5O6S and a molecular weight of 707.94 g/mol. Its IUPAC name is 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane.

Molecular Properties

• Compound Name: 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane
• PubChem CID: 145127169
• Molecular Formula: C38H53N5O6S
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.37
• IUPAC Name: 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane
• SMILES: COC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCCCCNc2ccc(C=O)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C36H47N5O5S.C2H6O/c1-25-32(47-24-39-25)28-14-10-26(11-15-28)21-38-34(44)30-9-8-19-41(30)35(45)33(36(2,3)4)40-31(43)23-46-20-7-5-6-18-37-29-16-12-27(22-42)13-17-29;1-3-2/h10-17,22,24,30,33,37H,5-9,18-21,23H2,1-4H3,(H,38,44)(H,40,43);1-2H3
• InChIKey: YUKDXPUUXKFXJU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane (CID 145127169) is 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane.

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

The canonical SMILES for 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane is COC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCCCCNc2ccc(C=O)cc2)C(C)(C)C)cc1.

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

The InChIKey is YUKDXPUUXKFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O5S.C2H6O/c1-25-32(47-24-39-25)28-14-10-26(11-15-28)21-38-34(44)30-9-8-19-41(30)35(45)33(36(2,3)4)40-31(43)23-46-20-7-5-6-18-37-29-16-12-27(22-42)13-17-29;1-3-2/h10-17,22,24,30,33,37H,5-9,18-21,23H2,1-4H3,(H,38,44)(H,40,43);1-2H3.

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

1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane has a molecular weight of 707.94 g/mol, XLogP of 5.63, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane is sourced from PubChem (CID 145127169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).