3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid

C37H48N2O7 — CID 67582416

About 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid

3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid (PubChem CID 67582416) has the molecular formula C37H48N2O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
• PubChem CID: 67582416
• Molecular Formula: C37H48N2O7
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.35
• IUPAC Name: 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
• SMILES: CCOC(=O)COC(C(=O)O)C(OCCCCNc1ccc2c(c1)CCC2)C(=O)N(C)CCCCCc1ccc2ccccc2c1
• InChI: InChI=1S/C37H48N2O7/c1-3-44-33(40)26-46-35(37(42)43)34(45-23-10-8-21-38-32-20-19-29-15-11-16-31(29)25-32)36(41)39(2)22-9-4-5-12-27-17-18-28-13-6-7-14-30(28)24-27/h6-7,13-14,17-20,24-25,34-35,38H,3-5,8-12,15-16,21-23,26H2,1-2H3,(H,42,43)
• InChIKey: HKTYEJLETLTQBJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	5.81
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 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid (CID 67582416) is 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid is CCOC(=O)COC(C(=O)O)C(OCCCCNc1ccc2c(c1)CCC2)C(=O)N(C)CCCCCc1ccc2ccccc2c1.

What is the InChIKey of 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?

The InChIKey is HKTYEJLETLTQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O7/c1-3-44-33(40)26-46-35(37(42)43)34(45-23-10-8-21-38-32-20-19-29-15-11-16-31(29)25-32)36(41)39(2)22-9-4-5-12-27-17-18-28-13-6-7-14-30(28)24-27/h6-7,13-14,17-20,24-25,34-35,38H,3-5,8-12,15-16,21-23,26H2,1-2H3,(H,42,43).

What are the key properties of 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?

3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid has a molecular weight of 632.80 g/mol, XLogP of 5.81, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 67582416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).