methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate

C25H32N2O7S — CID 69281332

IUPACmethyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate
SMILESC/N=C(\N)S[C@@H]1C[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@@H](C(=O)OC)O1
InChIInChI=1S/C25H32N2O7S/c1-27-25(26)35-21-13-20(32-14-16-5-9-18(29-2)10-6-16)22(23(34-21)24(28)31-4)33-15-17-7-11-19(30-3)12-8-17/h5-12,20-23H,13-15H2,1-4H3,(H2,26,27)/t20-,21-,22+,23+/m1/s1
InChIKeyZWBQXWFBJSGYGB-LUKWVAJMSA-N
MW504.61 g/mol
LogP3.14
Rot. Bonds10

About methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate

methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate (PubChem CID 69281332) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate
PubChem CID69281332
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Namemethyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate
SMILESC/N=C(\N)S[C@@H]1C[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@@H](C(=O)OC)O1
InChIInChI=1S/C25H32N2O7S/c1-27-25(26)35-21-13-20(32-14-16-5-9-18(29-2)10-6-16)22(23(34-21)24(28)31-4)33-15-17-7-11-19(30-3)12-8-17/h5-12,20-23H,13-15H2,1-4H3,(H2,26,27)/t20-,21-,22+,23+/m1/s1
InChIKeyZWBQXWFBJSGYGB-LUKWVAJMSA-N
XLogP3.14
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-4,5-dihydroxy-6-[3-(4-methoxyphenyl)propyl]oxan-2-yl] N'-methylcarbamimidothioate
CID 144656588
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892
(1R,3R,5S)-2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)cyclohexan-1-ol
CID 146033980
[(2R,3S,4R,6S)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methanol
CID 56965248
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 132933787
ethyl 3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carboxylate
CID 118050829
(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-ol
CID 171124705
[(2R,3R,5S)-3-[(4-methoxyphenyl)methoxy]-5-propyloxolan-2-yl]methanol
CID 102128098
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate (CID 69281332) is methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate is C/N=C(\N)S[C@@H]1C[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@@H](C(=O)OC)O1.
What is the InChIKey of methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate?
The InChIKey is ZWBQXWFBJSGYGB-LUKWVAJMSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-27-25(26)35-21-13-20(32-14-16-5-9-18(29-2)10-6-16)22(23(34-21)24(28)31-4)33-15-17-7-11-19(30-3)12-8-17/h5-12,20-23H,13-15H2,1-4H3,(H2,26,27)/t20-,21-,22+,23+/m1/s1.
What are the key properties of methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate?
methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,6R)-3,4-bis[(4-methoxyphenyl)methoxy]-6-(N'-methylcarbamimidoyl)sulfanyloxane-2-carboxylate is sourced from PubChem (CID 69281332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).