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

C32H44N2O9 — CID 6320792

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

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6320792) has the molecular formula C32H44N2O9 and a molecular weight of 600.71 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 6320792
• Molecular Formula: C32H44N2O9
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.30
• IUPAC Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C32H44N2O9/c1-2-3-4-7-10-13-25(35)14-11-8-5-6-9-12-15-26(32(43,31(41)42)21-28(36)37)29(38)34-27(30(39)40)20-23-16-18-24(22-33)19-17-23/h12,15-19,26-27,43H,2-11,13-14,20-21H2,1H3,(H,34,38)(H,36,37)(H,39,40)(H,41,42)/t26-,27+,32+/m1/s1
• InChIKey: LROQBKYHZMZDJG-CUJVHAHTSA-N
• XLogP: 4.40
• TPSA: 202.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.40
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'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6320792) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

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

The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

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

The InChIKey is LROQBKYHZMZDJG-CUJVHAHTSA-N. The full InChI is InChI=1S/C32H44N2O9/c1-2-3-4-7-10-13-25(35)14-11-8-5-6-9-12-15-26(32(43,31(41)42)21-28(36)37)29(38)34-27(30(39)40)20-23-16-18-24(22-33)19-17-23/h12,15-19,26-27,43H,2-11,13-14,20-21H2,1H3,(H,34,38)(H,36,37)(H,39,40)(H,41,42)/t26-,27+,32+/m1/s1.

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

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 600.71 g/mol, XLogP of 4.40, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6320792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).