[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate

C25H30N4O7 — CID 130332303

IUPAC[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(O)cc4)n3)cc2)[C@@H]1OC
InChIInChI=1S/C25H30N4O7/c1-5-34-21-20(32-3)15(2)35-24(22(21)33-4)36-25(31)27-17-8-6-16(7-9-17)23-26-14-29(28-23)18-10-12-19(30)13-11-18/h6-15,20-22,24,30H,5H2,1-4H3,(H,27,31)/t15-,20-,21+,22+,24-/m0/s1
InChIKeyGPJDHUBVIANQSJ-KIFABUDQSA-N
MW498.54 g/mol
LogP3.37
Rot. Bonds8

About [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 130332303) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate
PubChem CID130332303
Molecular FormulaC25H30N4O7
Molecular Weight498.54 g/mol
Exact Mass498.21
IUPAC Name[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(O)cc4)n3)cc2)[C@@H]1OC
InChIInChI=1S/C25H30N4O7/c1-5-34-21-20(32-3)15(2)35-24(22(21)33-4)36-25(31)27-17-8-6-16(7-9-17)23-26-14-29(28-23)18-10-12-19(30)13-11-18/h6-15,20-22,24,30H,5H2,1-4H3,(H,27,31)/t15-,20-,21+,22+,24-/m0/s1
InChIKeyGPJDHUBVIANQSJ-KIFABUDQSA-N
XLogP3.37
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 122576484
[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 90440482
[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 122576640
(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 123159263
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 59441480
methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate
CID 87430423
[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate
CID 89044455
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate
CID 122576444
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate
CID 122576646
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate
CID 122576504
[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate
CID 163211324
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine
CID 122576608

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate (CID 130332303) is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(O)cc4)n3)cc2)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate?
The InChIKey is GPJDHUBVIANQSJ-KIFABUDQSA-N. The full InChI is InChI=1S/C25H30N4O7/c1-5-34-21-20(32-3)15(2)35-24(22(21)33-4)36-25(31)27-17-8-6-16(7-9-17)23-26-14-29(28-23)18-10-12-19(30)13-11-18/h6-15,20-22,24,30H,5H2,1-4H3,(H,27,31)/t15-,20-,21+,22+,24-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate?
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 498.54 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 130332303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).