ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C27H33N5O6S — CID 6705387

IUPACethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3nncn3C)O2)cc1
InChIInChI=1S/C27H33N5O6S/c1-4-36-23(34)13-28-26(35)30-21-11-9-20(10-12-21)25-37-22(15-39-27-31-29-16-32(27)3)17(2)24(38-25)19-7-5-18(14-33)6-8-19/h5-12,16-17,22,24-25,33H,4,13-15H2,1-3H3,(H2,28,30,35)/t17-,22+,24?,25+/m1/s1
InChIKeyYYSJSTQPIKLKHF-LVUUHUFRSA-N
MW555.66 g/mol
LogP3.58
Rot. Bonds10

About ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6705387) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
PubChem CID6705387
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC Nameethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3nncn3C)O2)cc1
InChIInChI=1S/C27H33N5O6S/c1-4-36-23(34)13-28-26(35)30-21-11-9-20(10-12-21)25-37-22(15-39-27-31-29-16-32(27)3)17(2)24(38-25)19-7-5-18(14-33)6-8-19/h5-12,16-17,22,24-25,33H,4,13-15H2,1-3H3,(H2,28,30,35)/t17-,22+,24?,25+/m1/s1
InChIKeyYYSJSTQPIKLKHF-LVUUHUFRSA-N
XLogP3.58
TPSA136.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 4583028
ethyl 2-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6688754
ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6704771
4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6704639
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6705372
1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6705364
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
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 4251002
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 4568510
ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6699867
ethyl 2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6688593
ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6704375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6705387) is ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3nncn3C)O2)cc1.
What is the InChIKey of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The InChIKey is YYSJSTQPIKLKHF-LVUUHUFRSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-4-36-23(34)13-28-26(35)30-21-11-9-20(10-12-21)25-37-22(15-39-27-31-29-16-32(27)3)17(2)24(38-25)19-7-5-18(14-33)6-8-19/h5-12,16-17,22,24-25,33H,4,13-15H2,1-3H3,(H2,28,30,35)/t17-,22+,24?,25+/m1/s1.
What are the key properties of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 555.66 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6705387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).