4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

C44H67N5O19 — CID 123475266

About 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 123475266) has the molecular formula C44H67N5O19 and a molecular weight of 970.04 g/mol. Its IUPAC name is 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 123475266
• Molecular Formula: C44H67N5O19
• Molecular Weight: 970.04 g/mol
• Exact Mass: 969.44
• IUPAC Name: 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: O=CCCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H67N5O19/c50-21-8-9-33(42(58)59)47-38(53)18-16-35(44(62)63)49-40(55)30-67-28-26-65-24-20-46-39(54)29-66-27-25-64-23-19-45-36(51)17-15-34(43(60)61)48-37(52)10-6-4-2-1-3-5-7-22-68-32-13-11-31(12-14-32)41(56)57/h11-14,21,33-35H,1-10,15-20,22-30H2,(H,45,51)(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)
• InChIKey: ZQZXHKPAFZZSDH-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 357.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.04
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (CID 123475266) is 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is O=CCCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The InChIKey is ZQZXHKPAFZZSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N5O19/c50-21-8-9-33(42(58)59)47-38(53)18-16-35(44(62)63)49-40(55)30-67-28-26-65-24-20-46-39(54)29-66-27-25-64-23-19-45-36(51)17-15-34(43(60)61)48-37(52)10-6-4-2-1-3-5-7-22-68-32-13-11-31(12-14-32)41(56)57/h11-14,21,33-35H,1-10,15-20,22-30H2,(H,45,51)(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63).

What are the key properties of 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 970.04 g/mol, XLogP of 0.43, 43 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 123475266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).