2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid

C49H68N2O3 — CID 89159119

About 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid

2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid (PubChem CID 89159119) has the molecular formula C49H68N2O3 and a molecular weight of 733.09 g/mol. Its IUPAC name is 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid
• PubChem CID: 89159119
• Molecular Formula: C49H68N2O3
• Molecular Weight: 733.09 g/mol
• Exact Mass: 732.52
• IUPAC Name: 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid
• SMILES: CC/C=C\CC=CCC=CC/C=C\C/C=C\CCCCNC(CCCCNc1ccc(/C=C/C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)O
• InChI: InChI=1S/C49H68N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-38-51-45(47(53)54)26-23-25-37-50-42-31-27-40(28-32-42)29-34-46(52)41-30-33-43-44(39-41)49(4,5)36-35-48(43,2)3/h7-8,10-11,13-14,16-17,19-20,27-34,39,45,50-51H,6,9,12,15,18,21-26,35-38H2,1-5H3,(H,53,54)/b8-7-,11-10?,14-13?,17-16-,20-19-,34-29+
• InChIKey: IHKGGEBQHZLAIK-BRHADBDQSA-N
• XLogP: 12.48
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.09
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid?

The IUPAC name of 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid (CID 89159119) is 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid.

What is the SMILES notation for 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid?

The canonical SMILES for 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid is CC/C=C\CC=CCC=CC/C=C\C/C=C\CCCCNC(CCCCNc1ccc(/C=C/C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)O.

What is the InChIKey of 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid?

The InChIKey is IHKGGEBQHZLAIK-BRHADBDQSA-N. The full InChI is InChI=1S/C49H68N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-38-51-45(47(53)54)26-23-25-37-50-42-31-27-40(28-32-42)29-34-46(52)41-30-33-43-44(39-41)49(4,5)36-35-48(43,2)3/h7-8,10-11,13-14,16-17,19-20,27-34,39,45,50-51H,6,9,12,15,18,21-26,35-38H2,1-5H3,(H,53,54)/b8-7-,11-10?,14-13?,17-16-,20-19-,34-29+.

What are the key properties of 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid?

2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid has a molecular weight of 733.09 g/mol, XLogP of 12.48, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z,8Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]-6-[4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]anilino]hexanoic acid is sourced from PubChem (CID 89159119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).