methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate

C46H40N6O8 — CID 166632847

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C46H40N6O8/c1-57-45(55)39(23-29-11-17-35(53)18-12-29)51-33(25-47-49-51)27-59-41-21-15-31-7-3-5-9-37(31)43(41)44-38-10-6-4-8-32(38)16-22-42(44)60-28-34-26-48-50-52(34)40(46(56)58-2)24-30-13-19-36(54)20-14-30/h3-22,25-26,39-40,53-54H,23-24,27-28H2,1-2H3/t39-,40-/m0/s1
InChIKeyJBVUQZHPUQOYQU-ZAQUEYBZSA-N
MW804.86 g/mol
LogP7.33
Rot. Bonds15

About methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate (PubChem CID 166632847) has the molecular formula C46H40N6O8 and a molecular weight of 804.86 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate
PubChem CID166632847
Molecular FormulaC46H40N6O8
Molecular Weight804.86 g/mol
Exact Mass804.29
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C46H40N6O8/c1-57-45(55)39(23-29-11-17-35(53)18-12-29)51-33(25-47-49-51)27-59-41-21-15-31-7-3-5-9-37(31)43(41)44-38-10-6-4-8-32(38)16-22-42(44)60-28-34-26-48-50-52(34)40(46(56)58-2)24-30-13-19-36(54)20-14-30/h3-22,25-26,39-40,53-54H,23-24,27-28H2,1-2H3/t39-,40-/m0/s1
InChIKeyJBVUQZHPUQOYQU-ZAQUEYBZSA-N
XLogP7.33
TPSA172.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate (CID 166632847) is methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc2ccccc12.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate?
The InChIKey is JBVUQZHPUQOYQU-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H40N6O8/c1-57-45(55)39(23-29-11-17-35(53)18-12-29)51-33(25-47-49-51)27-59-41-21-15-31-7-3-5-9-37(31)43(41)44-38-10-6-4-8-32(38)16-22-42(44)60-28-34-26-48-50-52(34)40(46(56)58-2)24-30-13-19-36(54)20-14-30/h3-22,25-26,39-40,53-54H,23-24,27-28H2,1-2H3/t39-,40-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate has a molecular weight of 804.86 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[5-[[1-[2-[[3-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate is sourced from PubChem (CID 166632847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).