3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid

C66H99N9O13 — CID 166495288

About 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid

3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid (PubChem CID 166495288) has the molecular formula C66H99N9O13 and a molecular weight of 1226.57 g/mol. Its IUPAC name is 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid
• PubChem CID: 166495288
• Molecular Formula: C66H99N9O13
• Molecular Weight: 1226.57 g/mol
• Exact Mass: 1225.74
• IUPAC Name: 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid
• SMILES: CCCCc1cc(C(=O)NCCCn2cc(CCCCOc3cc(C(=O)O)cc(OCCCCc4cn(CCCNC(=O)c5cc(OCCC)c(OCCC)c(OCCC)c5)nn4)c3OCCNC(=O)OC(C)(C)C)nn2)cc(OCCC)c1CCCC
• InChI: InChI=1S/C66H99N9O13/c1-10-16-24-48-40-49(41-55(81-33-12-3)54(48)27-17-11-2)62(76)67-28-22-31-74-46-52(70-72-74)25-18-20-37-84-58-44-51(64(78)79)45-59(61(58)87-39-30-69-65(80)88-66(7,8)9)85-38-21-19-26-53-47-75(73-71-53)32-23-29-68-63(77)50-42-56(82-34-13-4)60(86-36-15-6)57(43-50)83-35-14-5/h40-47H,10-39H2,1-9H3,(H,67,76)(H,68,77)(H,69,80)(H,78,79)
• InChIKey: UZAVYKCPDBAKBN-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 259.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.57
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid?

The IUPAC name of 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid (CID 166495288) is 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid.

What is the SMILES notation for 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid?

The canonical SMILES for 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid is CCCCc1cc(C(=O)NCCCn2cc(CCCCOc3cc(C(=O)O)cc(OCCCCc4cn(CCCNC(=O)c5cc(OCCC)c(OCCC)c(OCCC)c5)nn4)c3OCCNC(=O)OC(C)(C)C)nn2)cc(OCCC)c1CCCC.

What is the InChIKey of 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid?

The InChIKey is UZAVYKCPDBAKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H99N9O13/c1-10-16-24-48-40-49(41-55(81-33-12-3)54(48)27-17-11-2)62(76)67-28-22-31-74-46-52(70-72-74)25-18-20-37-84-58-44-51(64(78)79)45-59(61(58)87-39-30-69-65(80)88-66(7,8)9)85-38-21-19-26-53-47-75(73-71-53)32-23-29-68-63(77)50-42-56(82-34-13-4)60(86-36-15-6)57(43-50)83-35-14-5/h40-47H,10-39H2,1-9H3,(H,67,76)(H,68,77)(H,69,80)(H,78,79).

What are the key properties of 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid?

3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid has a molecular weight of 1226.57 g/mol, XLogP of 11.76, 45 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid is sourced from PubChem (CID 166495288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).