(2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid

C35H49NO9 — CID 71017939

About (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid

(2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid (PubChem CID 71017939) has the molecular formula C35H49NO9 and a molecular weight of 627.78 g/mol. Its IUPAC name is (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
• PubChem CID: 71017939
• Molecular Formula: C35H49NO9
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.34
• IUPAC Name: (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@H](CC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C35H49NO9/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(30(34(41)42)25-32(38)39)33(40)36-31(35(43)44)24-26-19-21-28(22-20-26)45-23-6-4-2/h15,18-22,29-31H,3,5,7-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29?,30-,31+/m1/s1
• InChIKey: YRQFETDQMBVQCA-VPYBNYDPSA-N
• XLogP: 5.82
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The IUPAC name of (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid (CID 71017939) is (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid.

What is the SMILES notation for (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

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

What is the InChIKey of (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The InChIKey is YRQFETDQMBVQCA-VPYBNYDPSA-N. The full InChI is InChI=1S/C35H49NO9/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(30(34(41)42)25-32(38)39)33(40)36-31(35(43)44)24-26-19-21-28(22-20-26)45-23-6-4-2/h15,18-22,29-31H,3,5,7-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29?,30-,31+/m1/s1.

What are the key properties of (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

(2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid has a molecular weight of 627.78 g/mol, XLogP of 5.82, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid is sourced from PubChem (CID 71017939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).