5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C36H41NO5 — CID 118040739

About 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 118040739) has the molecular formula C36H41NO5 and a molecular weight of 567.73 g/mol. Its IUPAC name is 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 118040739
• Molecular Formula: C36H41NO5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.30
• IUPAC Name: 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• SMILES: CC(C)C#Cc1ccc(COc2ccccc2CCN(CCCCC(=O)O)C2CCCc3cc(C(=O)O)ccc32)cc1
• InChI: InChI=1S/C36H41NO5/c1-26(2)13-14-27-15-17-28(18-16-27)25-42-34-11-4-3-8-29(34)21-23-37(22-6-5-12-35(38)39)33-10-7-9-30-24-31(36(40)41)19-20-32(30)33/h3-4,8,11,15-20,24,26,33H,5-7,9-10,12,21-23,25H2,1-2H3,(H,38,39)(H,40,41)
• InChIKey: VZWRMEIEEGGTFO-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The IUPAC name of 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 118040739) is 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

What is the SMILES notation for 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The canonical SMILES for 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CC(C)C#Cc1ccc(COc2ccccc2CCN(CCCCC(=O)O)C2CCCc3cc(C(=O)O)ccc32)cc1.

What is the InChIKey of 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The InChIKey is VZWRMEIEEGGTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO5/c1-26(2)13-14-27-15-17-28(18-16-27)25-42-34-11-4-3-8-29(34)21-23-37(22-6-5-12-35(38)39)33-10-7-9-30-24-31(36(40)41)19-20-32(30)33/h3-4,8,11,15-20,24,26,33H,5-7,9-10,12,21-23,25H2,1-2H3,(H,38,39)(H,40,41).

What are the key properties of 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 567.73 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 118040739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).