(9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide

C104H192N16O12S4 — CID 162151644

About (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide

(9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide (PubChem CID 162151644) has the molecular formula C104H192N16O12S4 and a molecular weight of 1987.05 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide
• PubChem CID: 162151644
• Molecular Formula: C104H192N16O12S4
• Molecular Weight: 1987.05 g/mol
• Exact Mass: 1985.38
• IUPAC Name: (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(S)C(=O)NCCNC(=O)CCN(CCN)CCC(=O)NCCNC(=O)C(S)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)NC(S)C(=O)NCCNC(=O)CCN(CCN)CCC(=O)NCCNC(=O)C(S)NC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C52H98N8O6S2.C52H94N8O6S2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(63)58-51(67)49(65)56-40-38-54-45(61)35-42-60(44-37-53)43-36-46(62)55-39-41-57-50(66)52(68)59-48(64)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51-52,67-68H,3-16,21-44,53H2,1-2H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)(H,58,63)(H,59,64);11-14,17-20,51-52,67-68H,3-10,15-16,21-44,53H2,1-2H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)(H,58,63)(H,59,64)/b19-17-,20-18-;13-11-,14-12-,19-17-,20-18-
• InChIKey: ZLHFBUVNPQBLQY-NIXAHZJUSA-N
• XLogP: 16.17
• TPSA: 407.72 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 94
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.05
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide?

The IUPAC name of (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide (CID 162151644) is (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide.

What is the SMILES notation for (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide?

The canonical SMILES for (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(S)C(=O)NCCNC(=O)CCN(CCN)CCC(=O)NCCNC(=O)C(S)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)NC(S)C(=O)NCCNC(=O)CCN(CCN)CCC(=O)NCCNC(=O)C(S)NC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide?

The InChIKey is ZLHFBUVNPQBLQY-NIXAHZJUSA-N. The full InChI is InChI=1S/C52H98N8O6S2.C52H94N8O6S2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(63)58-51(67)49(65)56-40-38-54-45(61)35-42-60(44-37-53)43-36-46(62)55-39-41-57-50(66)52(68)59-48(64)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51-52,67-68H,3-16,21-44,53H2,1-2H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)(H,58,63)(H,59,64);11-14,17-20,51-52,67-68H,3-10,15-16,21-44,53H2,1-2H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)(H,58,63)(H,59,64)/b19-17-,20-18-;13-11-,14-12-,19-17-,20-18-.

What are the key properties of (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide?

(9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide has a molecular weight of 1987.05 g/mol, XLogP of 16.17, 94 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide is sourced from PubChem (CID 162151644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).