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

C34H47N3O10 — CID 6480384

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6480384) has the molecular formula C34H47N3O10 and a molecular weight of 657.76 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]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-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 6480384
• Molecular Formula: C34H47N3O10
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.33
• IUPAC Name: (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2nonc2C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C34H47N3O10/c1-3-4-5-8-11-14-26(38)15-12-9-6-7-10-13-16-27(34(46,33(44)45)22-29(39)40)31(41)35-28(32(42)43)21-24-17-19-25(20-18-24)30-23(2)36-47-37-30/h13,16-20,27-28,46H,3-12,14-15,21-22H2,1-2H3,(H,35,41)(H,39,40)(H,42,43)(H,44,45)/b16-13+/t27-,28+,34+/m1/s1
• InChIKey: MXRPARXMTJNANU-JWKOSURTSA-N
• XLogP: 4.89
• TPSA: 217.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]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-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6480384) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]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-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]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-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2nonc2C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

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

The InChIKey is MXRPARXMTJNANU-JWKOSURTSA-N. The full InChI is InChI=1S/C34H47N3O10/c1-3-4-5-8-11-14-26(38)15-12-9-6-7-10-13-16-27(34(46,33(44)45)22-29(39)40)31(41)35-28(32(42)43)21-24-17-19-25(20-18-24)30-23(2)36-47-37-30/h13,16-20,27-28,46H,3-12,14-15,21-22H2,1-2H3,(H,35,41)(H,39,40)(H,42,43)(H,44,45)/b16-13+/t27-,28+,34+/m1/s1.

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 657.76 g/mol, XLogP of 4.89, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6480384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).