ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid

C40H65N3O5 — CID 44602703

About ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid

ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid (PubChem CID 44602703) has the molecular formula C40H65N3O5 and a molecular weight of 667.98 g/mol. Its IUPAC name is ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid.

Molecular Properties

• Compound Name: ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid
• PubChem CID: 44602703
• Molecular Formula: C40H65N3O5
• Molecular Weight: 667.98 g/mol
• Exact Mass: 667.49
• IUPAC Name: ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O.CCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC
• InChI: InChI=1S/C20H35N3O3.C20H30O2/c1-3-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26-4-2)14-17-15-21-16-22-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16,18H,3-14H2,1-2H3,(H,21,22)(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b;4-3+,7-6+,10-9+,13-12+,16-15+/t18-;/m0./s1
• InChIKey: BINWJQCKJBFXGD-GYQIBGQWSA-N
• XLogP: 9.91
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.98
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid?

The IUPAC name of ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid (CID 44602703) is ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid.

What is the SMILES notation for ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid?

The canonical SMILES for ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O.CCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid?

The InChIKey is BINWJQCKJBFXGD-GYQIBGQWSA-N. The full InChI is InChI=1S/C20H35N3O3.C20H30O2/c1-3-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26-4-2)14-17-15-21-16-22-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16,18H,3-14H2,1-2H3,(H,21,22)(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b;4-3+,7-6+,10-9+,13-12+,16-15+/t18-;/m0./s1.

What are the key properties of ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid?

ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid has a molecular weight of 667.98 g/mol, XLogP of 9.91, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid is sourced from PubChem (CID 44602703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).