[3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C79H131N8O19PS — CID 118509236

About [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 118509236) has the molecular formula C79H131N8O19PS and a molecular weight of 1559.99 g/mol. Its IUPAC name is [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• PubChem CID: 118509236
• Molecular Formula: C79H131N8O19PS
• Molecular Weight: 1559.99 g/mol
• Exact Mass: 1558.90
• IUPAC Name: [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNc1c(NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)CNC(NC(=O)CCCCc3ccc4c(n3)NCCC4)C(=O)OC)c(C)c2)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H131N8O19PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44-69(90)103-58-66(106-70(91)45-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)59-105-107(96,97)104-55-52-84-79(95)102-54-51-82-72-71(73(92)74(72)93)81-50-49-80-67(88)43-39-53-101-65-56-61(3)75(62(4)57-65)108(98,99)60-85-77(78(94)100-5)87-68(89)42-37-36-41-64-47-46-63-40-38-48-83-76(63)86-64/h46-47,56-57,66,77,81-82,85H,6-45,48-55,58-60H2,1-5H3,(H,80,88)(H,83,86)(H,84,95)(H,87,89)(H,96,97)
• InChIKey: XKLLTQWEAMIMKD-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 369.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 66
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.99
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	8
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The IUPAC name of [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 118509236) is [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

What is the SMILES notation for [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The canonical SMILES for [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNc1c(NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)CNC(NC(=O)CCCCc3ccc4c(n3)NCCC4)C(=O)OC)c(C)c2)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The InChIKey is XKLLTQWEAMIMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H131N8O19PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44-69(90)103-58-66(106-70(91)45-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)59-105-107(96,97)104-55-52-84-79(95)102-54-51-82-72-71(73(92)74(72)93)81-50-49-80-67(88)43-39-53-101-65-56-61(3)75(62(4)57-65)108(98,99)60-85-77(78(94)100-5)87-68(89)42-37-36-41-64-47-46-63-40-38-48-83-76(63)86-64/h46-47,56-57,66,77,81-82,85H,6-45,48-55,58-60H2,1-5H3,(H,80,88)(H,83,86)(H,84,95)(H,87,89)(H,96,97).

What are the key properties of [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

[3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1559.99 g/mol, XLogP of 13.64, 66 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-[2-[[2-[2-[4-[4-[[[2-methoxy-2-oxo-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]amino]methylsulfonyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 118509236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).