2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid

C39H51NO9 — CID 67581627

About 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid

2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid (PubChem CID 67581627) has the molecular formula C39H51NO9 and a molecular weight of 677.84 g/mol. Its IUPAC name is 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
• PubChem CID: 67581627
• Molecular Formula: C39H51NO9
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.36
• IUPAC Name: 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCNC(=O)C(OCCCCCc1ccc3ccccc3c1)C(OCC(=O)O)C(=O)O)O2
• InChI: InChI=1S/C39H51NO9/c1-25-26(2)34-31(27(3)33(25)43)18-20-39(4,49-34)19-10-6-11-21-40-37(44)35(36(38(45)46)48-24-32(41)42)47-22-12-5-7-13-28-16-17-29-14-8-9-15-30(29)23-28/h8-9,14-17,23,35-36,43H,5-7,10-13,18-22,24H2,1-4H3,(H,40,44)(H,41,42)(H,45,46)
• InChIKey: VIGDJVLNYNVQHK-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 151.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
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 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?

The IUPAC name of 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid (CID 67581627) is 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid.

What is the SMILES notation for 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?

The canonical SMILES for 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCNC(=O)C(OCCCCCc1ccc3ccccc3c1)C(OCC(=O)O)C(=O)O)O2.

What is the InChIKey of 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?

The InChIKey is VIGDJVLNYNVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51NO9/c1-25-26(2)34-31(27(3)33(25)43)18-20-39(4,49-34)19-10-6-11-21-40-37(44)35(36(38(45)46)48-24-32(41)42)47-22-12-5-7-13-28-16-17-29-14-8-9-15-30(29)23-28/h8-9,14-17,23,35-36,43H,5-7,10-13,18-22,24H2,1-4H3,(H,40,44)(H,41,42)(H,45,46).

What are the key properties of 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?

2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid has a molecular weight of 677.84 g/mol, XLogP of 6.58, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid is sourced from PubChem (CID 67581627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).