methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate

C46H40N6O6 — CID 166629104

IUPACmethyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccccc2)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C46H40N6O6/c1-55-45(53)39(25-31-13-5-3-6-14-31)51-35(27-47-49-51)29-57-41-23-21-33-17-9-11-19-37(33)43(41)44-38-20-12-10-18-34(38)22-24-42(44)58-30-36-28-48-50-52(36)40(46(54)56-2)26-32-15-7-4-8-16-32/h3-24,27-28,39-40H,25-26,29-30H2,1-2H3/t39-,40-/m0/s1
InChIKeyMZIGZAUPIQLDMX-ZAQUEYBZSA-N
MW772.86 g/mol
LogP7.91
Rot. Bonds15

About methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate

methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 166629104) has the molecular formula C46H40N6O6 and a molecular weight of 772.86 g/mol. Its IUPAC name is methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate
PubChem CID166629104
Molecular FormulaC46H40N6O6
Molecular Weight772.86 g/mol
Exact Mass772.30
IUPAC Namemethyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccccc2)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C46H40N6O6/c1-55-45(53)39(25-31-13-5-3-6-14-31)51-35(27-47-49-51)29-57-41-23-21-33-17-9-11-19-37(33)43(41)44-38-20-12-10-18-34(38)22-24-42(44)58-30-36-28-48-50-52(36)40(46(54)56-2)26-32-15-7-4-8-16-32/h3-24,27-28,39-40H,25-26,29-30H2,1-2H3/t39-,40-/m0/s1
InChIKeyMZIGZAUPIQLDMX-ZAQUEYBZSA-N
XLogP7.91
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate with MolForge

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Related Compounds

(8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
CID 71570902
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
(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride
CID 155510698
methyl (2S)-3-hydroxy-2-[5-[[1-[2-[[3-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]propanoate
CID 166633314
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(1-formylnaphthalen-2-yl)oxymethyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 52947261
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 53306529
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[(E)-2-phenylethenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574529
1-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
CID 127036494
6-Methyl-4-[[4-[[4-[[1-[(6-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one
CID 127036681
4-[[4-[[4-[[1-[(7,8-Dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 127036682
4-[[4-[[4-[[1-[(5,7-Dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one
CID 127036683
4-[[4-[[4-[[1-[(2-Oxobenzo[h]chromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
CID 127036883

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate (CID 166629104) is methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccccc2)C(=O)OC)ccc2ccccc12.
What is the InChIKey of methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate?
The InChIKey is MZIGZAUPIQLDMX-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H40N6O6/c1-55-45(53)39(25-31-13-5-3-6-14-31)51-35(27-47-49-51)29-57-41-23-21-33-17-9-11-19-37(33)43(41)44-38-20-12-10-18-34(38)22-24-42(44)58-30-36-28-48-50-52(36)40(46(54)56-2)26-32-15-7-4-8-16-32/h3-24,27-28,39-40H,25-26,29-30H2,1-2H3/t39-,40-/m0/s1.
What are the key properties of methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate?
methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 772.86 g/mol, XLogP of 7.91, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 166629104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).