18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C41H75N5O13 — CID 123862795

About 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 123862795) has the molecular formula C41H75N5O13 and a molecular weight of 846.07 g/mol. Its IUPAC name is 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 123862795
• Molecular Formula: C41H75N5O13
• Molecular Weight: 846.07 g/mol
• Exact Mass: 845.54
• IUPAC Name: 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: NC(C=O)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C41H75N5O13/c42-34(31-47)17-15-16-22-43-38(50)32-58-29-28-57-26-24-45-39(51)33-59-30-27-56-25-23-44-36(48)21-20-35(41(54)55)46-37(49)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-40(52)53/h31,34-35H,1-30,32-33,42H2,(H,43,50)(H,44,48)(H,45,51)(H,46,49)(H,52,53)(H,54,55)
• InChIKey: RSZHLRFOYAGSHV-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 271.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.07
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 123862795) is 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is NC(C=O)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is RSZHLRFOYAGSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H75N5O13/c42-34(31-47)17-15-16-22-43-38(50)32-58-29-28-57-26-24-45-39(51)33-59-30-27-56-25-23-44-36(48)21-20-35(41(54)55)46-37(49)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-40(52)53/h31,34-35H,1-30,32-33,42H2,(H,43,50)(H,44,48)(H,45,51)(H,46,49)(H,52,53)(H,54,55).

What are the key properties of 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 846.07 g/mol, XLogP of 2.77, 44 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123862795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).