1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C35H36N6O5S — CID 6697712

IUPAC1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C35H36N6O5S/c1-2-36-34(44)37-20-27-5-3-4-6-31(27)24-11-13-26(14-12-24)33-45-30(19-32(46-33)25-9-7-23(21-42)8-10-25)22-47-35-38-39-40-41(35)28-15-17-29(43)18-16-28/h3-18,30,32-33,42-43H,2,19-22H2,1H3,(H2,36,37,44)/t30-,32+,33+/m0/s1
InChIKeyGLGPNHRJVGBCCT-FCIJAXDVSA-N
MW652.78 g/mol
LogP5.68
Rot. Bonds11

About 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6697712) has the molecular formula C35H36N6O5S and a molecular weight of 652.78 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6697712
Molecular FormulaC35H36N6O5S
Molecular Weight652.78 g/mol
Exact Mass652.25
IUPAC Name1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C35H36N6O5S/c1-2-36-34(44)37-20-27-5-3-4-6-31(27)24-11-13-26(14-12-24)33-45-30(19-32(46-33)25-9-7-23(21-42)8-10-25)22-47-35-38-39-40-41(35)28-15-17-29(43)18-16-28/h3-18,30,32-33,42-43H,2,19-22H2,1H3,(H2,36,37,44)/t30-,32+,33+/m0/s1
InChIKeyGLGPNHRJVGBCCT-FCIJAXDVSA-N
XLogP5.68
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

ethyl 2-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6697713
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6697702
2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 3520746
1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6702614
8-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6675335
1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4560032
1-(1-adamantyl)-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6697168
2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6702644
N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 6678934
6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 3388397
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 3608507
ethyl 2-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6694636

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6697712) is 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is GLGPNHRJVGBCCT-FCIJAXDVSA-N. The full InChI is InChI=1S/C35H36N6O5S/c1-2-36-34(44)37-20-27-5-3-4-6-31(27)24-11-13-26(14-12-24)33-45-30(19-32(46-33)25-9-7-23(21-42)8-10-25)22-47-35-38-39-40-41(35)28-15-17-29(43)18-16-28/h3-18,30,32-33,42-43H,2,19-22H2,1H3,(H2,36,37,44)/t30-,32+,33+/m0/s1.
What are the key properties of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 652.78 g/mol, XLogP of 5.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6697712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).