2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

C34H42N2O7 — CID 67580594

About 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (PubChem CID 67580594) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
• PubChem CID: 67580594
• Molecular Formula: C34H42N2O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.30
• IUPAC Name: 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
• SMILES: O=C(O)COC(C(=O)O)C(OCCCCNc1ccc2c(c1)CCC2)C(=O)NCCCCCc1ccc2ccccc2c1
• InChI: InChI=1S/C34H42N2O7/c37-30(38)23-43-32(34(40)41)31(42-20-7-6-18-35-29-17-16-26-12-8-13-28(26)22-29)33(39)36-19-5-1-2-9-24-14-15-25-10-3-4-11-27(25)21-24/h3-4,10-11,14-17,21-22,31-32,35H,1-2,5-9,12-13,18-20,23H2,(H,36,39)(H,37,38)(H,40,41)
• InChIKey: NYDCATQTLNJYDH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?

The IUPAC name of 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (CID 67580594) is 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.

What is the SMILES notation for 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?

The canonical SMILES for 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is O=C(O)COC(C(=O)O)C(OCCCCNc1ccc2c(c1)CCC2)C(=O)NCCCCCc1ccc2ccccc2c1.

What is the InChIKey of 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?

The InChIKey is NYDCATQTLNJYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O7/c37-30(38)23-43-32(34(40)41)31(42-20-7-6-18-35-29-17-16-26-12-8-13-28(26)22-29)33(39)36-19-5-1-2-9-24-14-15-25-10-3-4-11-27(25)21-24/h3-4,10-11,14-17,21-22,31-32,35H,1-2,5-9,12-13,18-20,23H2,(H,36,39)(H,37,38)(H,40,41).

What are the key properties of 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?

2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid has a molecular weight of 590.72 g/mol, XLogP of 4.99, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is sourced from PubChem (CID 67580594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).