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

C32H51N3O12 — CID 87349724

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

4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 87349724) has the molecular formula C32H51N3O12 and a molecular weight of 669.77 g/mol. Its IUPAC name is 4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 87349724
• Molecular Formula: C32H51N3O12
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.35
• IUPAC Name: 4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: O=CC(NCCOCCO)OCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C32H51N3O12/c36-17-21-44-20-16-34-30(24-37)47-23-22-45-19-15-33-28(38)14-13-27(32(42)43)35-29(39)8-6-4-2-1-3-5-7-18-46-26-11-9-25(10-12-26)31(40)41/h9-12,24,27,30,34,36H,1-8,13-23H2,(H,33,38)(H,35,39)(H,40,41)(H,42,43)/t27-,30?/m0/s1
• InChIKey: NMGHJKKBDVEWLF-CEBUJLNPSA-N
• XLogP: 1.51
• TPSA: 219.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (CID 87349724) is 4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

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

The canonical SMILES for 4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is O=CC(NCCOCCO)OCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

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

The InChIKey is NMGHJKKBDVEWLF-CEBUJLNPSA-N. The full InChI is InChI=1S/C32H51N3O12/c36-17-21-44-20-16-34-30(24-37)47-23-22-45-19-15-33-28(38)14-13-27(32(42)43)35-29(39)8-6-4-2-1-3-5-7-18-46-26-11-9-25(10-12-26)31(40)41/h9-12,24,27,30,34,36H,1-8,13-23H2,(H,33,38)(H,35,39)(H,40,41)(H,42,43)/t27-,30?/m0/s1.

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

4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 669.77 g/mol, XLogP of 1.51, 31 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 87349724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).