4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid

C41H61N3O17 — CID 157192341

About 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid

4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid (PubChem CID 157192341) has the molecular formula C41H61N3O17 and a molecular weight of 867.94 g/mol. Its IUPAC name is 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid
• PubChem CID: 157192341
• Molecular Formula: C41H61N3O17
• Molecular Weight: 867.94 g/mol
• Exact Mass: 867.40
• IUPAC Name: 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid
• SMILES: CCCNC(=O)CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)C(CCC(=O)O)NC(=O)CCC(CC(=O)CCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C41H61N3O17/c1-2-17-42-36(48)15-10-32(46)27-59-24-23-58-21-18-43-38(50)28-60-25-22-57-19-4-6-35(47)34(13-16-39(51)52)44-37(49)14-9-30(41(55)56)26-31(45)5-3-20-61-33-11-7-29(8-12-33)40(53)54/h7-8,11-12,30,34H,2-6,9-10,13-28H2,1H3,(H,42,48)(H,43,50)(H,44,49)(H,51,52)(H,53,54)(H,55,56)
• InChIKey: UTQLWNALPIFFLI-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 296.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid?

The IUPAC name of 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid (CID 157192341) is 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid.

What is the SMILES notation for 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid?

The canonical SMILES for 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid is CCCNC(=O)CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)C(CCC(=O)O)NC(=O)CCC(CC(=O)CCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid?

The InChIKey is UTQLWNALPIFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N3O17/c1-2-17-42-36(48)15-10-32(46)27-59-24-23-58-21-18-43-38(50)28-60-25-22-57-19-4-6-35(47)34(13-16-39(51)52)44-37(49)14-9-30(41(55)56)26-31(45)5-3-20-61-33-11-7-29(8-12-33)40(53)54/h7-8,11-12,30,34H,2-6,9-10,13-28H2,1H3,(H,42,48)(H,43,50)(H,44,49)(H,51,52)(H,53,54)(H,55,56).

What are the key properties of 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid?

4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid has a molecular weight of 867.94 g/mol, XLogP of 1.74, 39 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carboxy-9-[[1-carboxy-7-[2-[2-[2-[2-[2,5-dioxo-5-(propylamino)pentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptan-3-yl]amino]-4,9-dioxononoxy]benzoic acid is sourced from PubChem (CID 157192341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).