4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid

C33H44N2O7S — CID 139892963

About 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid

4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid (PubChem CID 139892963) has the molecular formula C33H44N2O7S and a molecular weight of 612.79 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
• PubChem CID: 139892963
• Molecular Formula: C33H44N2O7S
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.29
• IUPAC Name: 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
• SMILES: Cc1ccc(CCCCCOC(C(=O)N(C)CCCCCNc2ccc3ccsc3c2)C(OCC(=O)O)C(=O)O)cc1C
• InChI: InChI=1S/C33H44N2O7S/c1-23-11-12-25(20-24(23)2)10-6-4-9-18-41-30(31(33(39)40)42-22-29(36)37)32(38)35(3)17-8-5-7-16-34-27-14-13-26-15-19-43-28(26)21-27/h11-15,19-21,30-31,34H,4-10,16-18,22H2,1-3H3,(H,36,37)(H,39,40)
• InChIKey: BEYINOJTVQDAEF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
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 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid (CID 139892963) is 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid is Cc1ccc(CCCCCOC(C(=O)N(C)CCCCCNc2ccc3ccsc3c2)C(OCC(=O)O)C(=O)O)cc1C.

What is the InChIKey of 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?

The InChIKey is BEYINOJTVQDAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O7S/c1-23-11-12-25(20-24(23)2)10-6-4-9-18-41-30(31(33(39)40)42-22-29(36)37)32(38)35(3)17-8-5-7-16-34-27-14-13-26-15-19-43-28(26)21-27/h11-15,19-21,30-31,34H,4-10,16-18,22H2,1-3H3,(H,36,37)(H,39,40).

What are the key properties of 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?

4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid has a molecular weight of 612.79 g/mol, XLogP of 5.91, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139892963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).