(Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)

C224H398F2N12O14 — CID 161054263

About (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)

(Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide) (PubChem CID 161054263) has the molecular formula C224H398F2N12O14 and a molecular weight of 3521.71 g/mol. Its IUPAC name is (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide).

Molecular Properties

• Compound Name: (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)
• PubChem CID: 161054263
• Molecular Formula: C224H398F2N12O14
• Molecular Weight: 3521.71 g/mol
• Exact Mass: 3519.08
• IUPAC Name: (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.O=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCO)/C(F)=C/CCCCCO
• InChI: InChI=1S/C47H88N2O2.2C39H72N2O2.C39H68N2O2.C39H64N2O2.C21H34F2N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(50)48-44-43-45(44)49-47(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)40-36-35-37(36)41-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;22-16(10-5-1-3-7-14-26)20(28)24-18-12-9-13-19(18)25-21(29)17(23)11-6-2-4-8-15-27/h17-20,44-45H,3-16,21-43H2,1-2H3,(H,48,50)(H,49,51);2*17-20,36-37H,3-16,21-35H2,1-2H3,(H,40,42)(H,41,43);11-14,17-20,36-37H,3-10,15-16,21-35H2,1-2H3,(H,40,42)(H,41,43);5-8,11-14,17-20,36-37H,3-4,9-10,15-16,21-35H2,1-2H3,(H,40,42)(H,41,43);10-11,18-19,26-27H,1-9,12-15H2,(H,24,28)(H,25,29)/b3*19-17-,20-18-;13-11-,14-12-,19-17-,20-18-;7-5-,8-6-,13-11-,14-12-,19-17-,20-18-;16-10-,17-11-/t44-,45+;4*36-,37+;18-,19+
• InChIKey: UCNNDDDYWSIRFV-WDDJSJPFSA-N
• XLogP: 61.90
• TPSA: 389.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 176
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3521.71
LogP ≤ 5	61.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)?

The IUPAC name of (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide) (CID 161054263) is (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide).

What is the SMILES notation for (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)?

The canonical SMILES for (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide) is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@H]1C[C@H]1NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.O=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCO)/C(F)=C/CCCCCO.

What is the InChIKey of (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)?

The InChIKey is UCNNDDDYWSIRFV-WDDJSJPFSA-N. The full InChI is InChI=1S/C47H88N2O2.2C39H72N2O2.C39H68N2O2.C39H64N2O2.C21H34F2N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(50)48-44-43-45(44)49-47(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)40-36-35-37(36)41-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;22-16(10-5-1-3-7-14-26)20(28)24-18-12-9-13-19(18)25-21(29)17(23)11-6-2-4-8-15-27/h17-20,44-45H,3-16,21-43H2,1-2H3,(H,48,50)(H,49,51);2*17-20,36-37H,3-16,21-35H2,1-2H3,(H,40,42)(H,41,43);11-14,17-20,36-37H,3-10,15-16,21-35H2,1-2H3,(H,40,42)(H,41,43);5-8,11-14,17-20,36-37H,3-4,9-10,15-16,21-35H2,1-2H3,(H,40,42)(H,41,43);10-11,18-19,26-27H,1-9,12-15H2,(H,24,28)(H,25,29)/b3*19-17-,20-18-;13-11-,14-12-,19-17-,20-18-;7-5-,8-6-,13-11-,14-12-,19-17-,20-18-;16-10-,17-11-/t44-,45+;4*36-,37+;18-,19+.

What are the key properties of (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide)?

(Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide) has a molecular weight of 3521.71 g/mol, XLogP of 61.90, 176 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(1R,2S)-2-[[(Z)-docos-13-enoyl]amino]cyclopropyl]docos-13-enamide;(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-hydroxyoct-2-enoyl]amino]cyclopentyl]-8-hydroxyoct-2-enamide;(9Z,12Z)-N-[(1S,2R)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]cyclopropyl]octadeca-9,12-dienamide;(9Z,12Z,15Z)-N-[(1R,2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]cyclopropyl]octadeca-9,12,15-trienamide;bis((Z)-N-[(1R,2S)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl]octadec-9-enamide) is sourced from PubChem (CID 161054263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).