4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid

C36H58N4O11 — CID 87684764

About 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid

4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (PubChem CID 87684764) has the molecular formula C36H58N4O11 and a molecular weight of 722.88 g/mol. Its IUPAC name is 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
• PubChem CID: 87684764
• Molecular Formula: C36H58N4O11
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.41
• IUPAC Name: 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
• SMILES: N[C@H](C=O)CCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C36H58N4O11/c37-29(26-41)12-9-10-20-38-34(44)27-50-25-24-49-23-21-39-32(42)19-18-31(36(47)48)40-33(43)13-8-6-4-2-1-3-5-7-11-22-51-30-16-14-28(15-17-30)35(45)46/h14-17,26,29,31H,1-13,18-25,27,37H2,(H,38,44)(H,39,42)(H,40,43)(H,45,46)(H,47,48)/t29-,31?/m0/s1
• InChIKey: UCSIUTIJGVAZTD-QHSFNAQHSA-N
• XLogP: 2.98
• TPSA: 232.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	2.98
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 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The IUPAC name of 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (CID 87684764) is 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid.

What is the SMILES notation for 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The canonical SMILES for 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid is N[C@H](C=O)CCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The InChIKey is UCSIUTIJGVAZTD-QHSFNAQHSA-N. The full InChI is InChI=1S/C36H58N4O11/c37-29(26-41)12-9-10-20-38-34(44)27-50-25-24-49-23-21-39-32(42)19-18-31(36(47)48)40-33(43)13-8-6-4-2-1-3-5-7-11-22-51-30-16-14-28(15-17-30)35(45)46/h14-17,26,29,31H,1-13,18-25,27,37H2,(H,38,44)(H,39,42)(H,40,43)(H,45,46)(H,47,48)/t29-,31?/m0/s1.

What are the key properties of 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid has a molecular weight of 722.88 g/mol, XLogP of 2.98, 33 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid is sourced from PubChem (CID 87684764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).