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

C37H53NO10 — CID 5277668

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277668) has the molecular formula C37H53NO10 and a molecular weight of 671.83 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 5277668
• Molecular Formula: C37H53NO10
• Molecular Weight: 671.83 g/mol
• Exact Mass: 671.37
• IUPAC Name: (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C37H53NO10/c1-3-5-7-11-14-18-29(39)19-15-12-9-10-13-16-20-31(37(47,36(45)46)27-33(40)41)34(42)38-32(35(43)44)26-28-21-23-30(24-22-28)48-25-17-8-6-4-2/h16,20-24,31-32,47H,3-7,9-15,18-19,25-27H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-16+/t31-,32+,37+/m1/s1
• InChIKey: DYSLGEGOBDTOCJ-QUCOPCNJSA-N
• XLogP: 5.71
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.83
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277668) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)C(=O)O)cc1.

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

The InChIKey is DYSLGEGOBDTOCJ-QUCOPCNJSA-N. The full InChI is InChI=1S/C37H53NO10/c1-3-5-7-11-14-18-29(39)19-15-12-9-10-13-16-20-31(37(47,36(45)46)27-33(40)41)34(42)38-32(35(43)44)26-28-21-23-30(24-22-28)48-25-17-8-6-4-2/h16,20-24,31-32,47H,3-7,9-15,18-19,25-27H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-16+/t31-,32+,37+/m1/s1.

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 671.83 g/mol, XLogP of 5.71, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).