2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C35H47N3O9 — CID 20842642

About 2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 20842642) has the molecular formula C35H47N3O9 and a molecular weight of 653.77 g/mol. Its IUPAC name is 2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 20842642
• Molecular Formula: C35H47N3O9
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.33
• IUPAC Name: 2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(-c2ccncn2)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C35H47N3O9/c1-2-3-4-7-10-13-27(39)14-11-8-5-6-9-12-15-28(35(47,34(45)46)23-31(40)41)32(42)38-30(33(43)44)22-25-16-18-26(19-17-25)29-20-21-36-24-37-29/h12,15-21,24,28,30,47H,2-11,13-14,22-23H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b15-12+
• InChIKey: CDHBODKAFSJPEP-NTCAYCPXSA-N
• XLogP: 4.99
• TPSA: 204.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	4.99
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-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 20842642) is 2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)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-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(-c2ccncn2)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O.

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

The InChIKey is CDHBODKAFSJPEP-NTCAYCPXSA-N. The full InChI is InChI=1S/C35H47N3O9/c1-2-3-4-7-10-13-27(39)14-11-8-5-6-9-12-15-28(35(47,34(45)46)23-31(40)41)32(42)38-30(33(43)44)22-25-16-18-26(19-17-25)29-20-21-36-24-37-29/h12,15-21,24,28,30,47H,2-11,13-14,22-23H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b15-12+.

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

2-[(E)-1-[[1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 653.77 g/mol, XLogP of 4.99, 24 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-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 20842642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).