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

C32H36N6O7S — CID 4649975

IUPACethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C32H36N6O7S/c1-3-43-28(41)17-34-31(42)33-16-21-4-10-24(11-5-21)30-44-27(20(2)29(45-30)23-8-6-22(18-39)7-9-23)19-46-32-35-36-37-38(32)25-12-14-26(40)15-13-25/h4-15,20,27,29-30,39-40H,3,16-19H2,1-2H3,(H2,33,34,42)
InChIKeyALJCHZXJYKBFOH-UHFFFAOYSA-N
MW648.74 g/mol
LogP3.81
Rot. Bonds12

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

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 4649975) has the molecular formula C32H36N6O7S and a molecular weight of 648.74 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
PubChem CID4649975
Molecular FormulaC32H36N6O7S
Molecular Weight648.74 g/mol
Exact Mass648.24
IUPAC Nameethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C32H36N6O7S/c1-3-43-28(41)17-34-31(42)33-16-21-4-10-24(11-5-21)30-44-27(20(2)29(45-30)23-8-6-22(18-39)7-9-23)19-46-32-35-36-37-38(32)25-12-14-26(40)15-13-25/h4-15,20,27,29-30,39-40H,3,16-19H2,1-2H3,(H2,33,34,42)
InChIKeyALJCHZXJYKBFOH-UHFFFAOYSA-N
XLogP3.81
TPSA169.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

ethyl 2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6686457
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
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6686373
1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6706046
N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 6680374
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6706040
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 4568510
1-benzyl-3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6692115
1-benzyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4624257
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6686450
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 5101177
prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
CID 5122692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 4649975) is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The InChIKey is ALJCHZXJYKBFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O7S/c1-3-43-28(41)17-34-31(42)33-16-21-4-10-24(11-5-21)30-44-27(20(2)29(45-30)23-8-6-22(18-39)7-9-23)19-46-32-35-36-37-38(32)25-12-14-26(40)15-13-25/h4-15,20,27,29-30,39-40H,3,16-19H2,1-2H3,(H2,33,34,42).
What are the key properties of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 648.74 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 4649975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).