18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol

C36H65N3O12 — CID 178126089

About 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol

18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol (PubChem CID 178126089) has the molecular formula C36H65N3O12 and a molecular weight of 731.92 g/mol. Its IUPAC name is 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol.

Molecular Properties

• Compound Name: 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol
• PubChem CID: 178126089
• Molecular Formula: C36H65N3O12
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.46
• IUPAC Name: 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol
• SMILES: CC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(C=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CO
• InChI: InChI=1S/C35H61N3O11.CH4O/c1-28(40)18-20-30(35(46)47)38-33(43)27-49-25-24-48-23-22-36-31(41)21-19-29(26-39)37-32(42)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-34(44)45;1-2/h26,29-30H,2-25,27H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)(H,46,47);2H,1H3
• InChIKey: DPNCGYPSRVHLRC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 234.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol?

The IUPAC name of 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol (CID 178126089) is 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol.

What is the SMILES notation for 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol?

The canonical SMILES for 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol is CC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(C=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CO.

What is the InChIKey of 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol?

The InChIKey is DPNCGYPSRVHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N3O11.CH4O/c1-28(40)18-20-30(35(46)47)38-33(43)27-49-25-24-48-23-22-36-31(41)21-19-29(26-39)37-32(42)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-34(44)45;1-2/h26,29-30H,2-25,27H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)(H,46,47);2H,1H3.

What are the key properties of 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol?

18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol has a molecular weight of 731.92 g/mol, XLogP of 3.47, 35 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[5-[2-[2-[2-[(1-carboxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid;methanol is sourced from PubChem (CID 178126089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).