3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C78H130N9O19PS — CID 118509230

About 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 118509230) has the molecular formula C78H130N9O19PS and a molecular weight of 1560.98 g/mol. Its IUPAC name is 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• PubChem CID: 118509230
• Molecular Formula: C78H130N9O19PS
• Molecular Weight: 1560.98 g/mol
• Exact Mass: 1559.89
• IUPAC Name: 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(ON)OCCNC(=O)OCCNc1c(NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)NCC(NC(=O)CCCCc3ccc4c(n3)NCCC4)C(=O)O)c(C)c2)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C78H130N9O19PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-69(90)102-58-65(105-70(91)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)59-104-107(97,106-79)103-54-51-84-78(96)101-53-50-82-72-71(73(92)74(72)93)81-49-48-80-67(88)42-38-52-100-64-55-60(3)75(61(4)56-64)108(98,99)85-57-66(77(94)95)87-68(89)41-36-35-40-63-46-45-62-39-37-47-83-76(62)86-63/h45-46,55-56,65-66,81-82,85H,5-44,47-54,57-59,79H2,1-4H3,(H,80,88)(H,83,86)(H,84,96)(H,87,89)(H,94,95)
• InChIKey: UYCUDQOTXPOUPE-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 395.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 67
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.98
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The IUPAC name of 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 118509230) is 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The canonical SMILES for 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(ON)OCCNC(=O)OCCNc1c(NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)NCC(NC(=O)CCCCc3ccc4c(n3)NCCC4)C(=O)O)c(C)c2)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The InChIKey is UYCUDQOTXPOUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H130N9O19PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-69(90)102-58-65(105-70(91)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)59-104-107(97,106-79)103-54-51-84-78(96)101-53-50-82-72-71(73(92)74(72)93)81-49-48-80-67(88)42-38-52-100-64-55-60(3)75(61(4)56-64)108(98,99)85-57-66(77(94)95)87-68(89)41-36-35-40-63-46-45-62-39-37-47-83-76(62)86-63/h45-46,55-56,65-66,81-82,85H,5-44,47-54,57-59,79H2,1-4H3,(H,80,88)(H,83,86)(H,84,96)(H,87,89)(H,94,95).

What are the key properties of 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 1560.98 g/mol, XLogP of 13.45, 67 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[2-[[2-[2-[2-[aminooxy-[2,3-di(octadecanoyloxy)propoxy]phosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 118509230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).