4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid

C35H55N3O13 — CID 71287684

About 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid

4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 71287684) has the molecular formula C35H55N3O13 and a molecular weight of 725.83 g/mol. Its IUPAC name is 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 71287684
• Molecular Formula: C35H55N3O13
• Molecular Weight: 725.83 g/mol
• Exact Mass: 725.37
• IUPAC Name: 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C35H55N3O13/c1-27(39)25-49-23-21-48-20-17-37-33(42)26-50-24-22-47-19-16-36-31(40)15-14-30(35(45)46)38-32(41)9-7-5-3-2-4-6-8-18-51-29-12-10-28(11-13-29)34(43)44/h10-13,30H,2-9,14-26H2,1H3,(H,36,40)(H,37,42)(H,38,41)(H,43,44)(H,45,46)/t30-/m0/s1
• InChIKey: RUFQAEXMNDLBSZ-PMERELPUSA-N
• XLogP: 2.12
• TPSA: 225.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.83
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid (CID 71287684) is 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid.

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

The canonical SMILES for 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid is CC(=O)COCCOCCNC(=O)COCCOCCNC(=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-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid?

The InChIKey is RUFQAEXMNDLBSZ-PMERELPUSA-N. The full InChI is InChI=1S/C35H55N3O13/c1-27(39)25-49-23-21-48-20-17-37-33(42)26-50-24-22-47-19-16-36-31(40)15-14-30(35(45)46)38-32(41)9-7-5-3-2-4-6-8-18-51-29-12-10-28(11-13-29)34(43)44/h10-13,30H,2-9,14-26H2,1H3,(H,36,40)(H,37,42)(H,38,41)(H,43,44)(H,45,46)/t30-/m0/s1.

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

4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 725.83 g/mol, XLogP of 2.12, 33 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 71287684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).