2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C37H50N2O10 — CID 20842644

About 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 20842644) has the molecular formula C37H50N2O10 and a molecular weight of 682.81 g/mol. Its IUPAC name is 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 20842644
• Molecular Formula: C37H50N2O10
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.35
• IUPAC Name: 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(-c2cncc(OC)c2)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H50N2O10/c1-3-4-5-8-11-14-29(40)15-12-9-6-7-10-13-16-31(37(48,36(46)47)23-33(41)42)34(43)39-32(35(44)45)21-26-17-19-27(20-18-26)28-22-30(49-2)25-38-24-28/h13,16-20,22,24-25,31-32,48H,3-12,14-15,21,23H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+
• InChIKey: SALKTZKMNJTHFK-DTQAZKPQSA-N
• XLogP: 5.60
• TPSA: 200.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 20842644) is 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(-c2cncc(OC)c2)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is SALKTZKMNJTHFK-DTQAZKPQSA-N. The full InChI is InChI=1S/C37H50N2O10/c1-3-4-5-8-11-14-29(40)15-12-9-6-7-10-13-16-31(37(48,36(46)47)23-33(41)42)34(43)39-32(35(44)45)21-26-17-19-27(20-18-26)28-22-30(49-2)25-38-24-28/h13,16-20,22,24-25,31-32,48H,3-12,14-15,21,23H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+.

What are the key properties of 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 682.81 g/mol, XLogP of 5.60, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 20842644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).