2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C48H85N5O11 — CID 167041398

About 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 167041398) has the molecular formula C48H85N5O11 and a molecular weight of 908.23 g/mol. Its IUPAC name is 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 167041398
• Molecular Formula: C48H85N5O11
• Molecular Weight: 908.23 g/mol
• Exact Mass: 907.62
• IUPAC Name: 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCC=O)/C(N)=N/CCCOCCOCCOCCOCCOCCC
• InChI: InChI=1S/C48H85N5O11/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-47(58)64-34-30-51-45(56)26-27-46(57)53-43(23-19-20-28-50-44(55)24-21-31-54)48(49)52-29-22-33-60-36-38-62-40-42-63-41-39-61-37-35-59-32-4-2/h5-6,8-9,11-12,31,43H,3-4,7,10,13-30,32-42H2,1-2H3,(H2,49,52)(H,50,55)(H,51,56)(H,53,57)/b6-5-,9-8-,12-11-/t43-/m0/s1
• InChIKey: WNXLVMZIIJHIPQ-HHKLRUDPSA-N
• XLogP: 6.01
• TPSA: 215.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.23
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 167041398) is 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCC=O)/C(N)=N/CCCOCCOCCOCCOCCOCCC.

What is the InChIKey of 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is WNXLVMZIIJHIPQ-HHKLRUDPSA-N. The full InChI is InChI=1S/C48H85N5O11/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-47(58)64-34-30-51-45(56)26-27-46(57)53-43(23-19-20-28-50-44(55)24-21-31-54)48(49)52-29-22-33-60-36-38-62-40-42-63-41-39-61-37-35-59-32-4-2/h5-6,8-9,11-12,31,43H,3-4,7,10,13-30,32-42H2,1-2H3,(H2,49,52)(H,50,55)(H,51,56)(H,53,57)/b6-5-,9-8-,12-11-/t43-/m0/s1.

What are the key properties of 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 908.23 g/mol, XLogP of 6.01, 47 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 167041398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).