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

C27H32N4O6S2 — CID 6695141

IUPACethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc([C@@H]2O[C@H](CSc3nnc(C)s3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H32N4O6S2/c1-3-35-24(33)14-29-26(34)28-13-18-4-10-21(11-5-18)25-36-22(16-38-27-31-30-17(2)39-27)12-23(37-25)20-8-6-19(15-32)7-9-20/h4-11,22-23,25,32H,3,12-16H2,1-2H3,(H2,28,29,34)/t22-,23+,25+/m0/s1
InChIKeyNNIWBOKYFRWBJZ-JBRSBNLGSA-N
MW572.71 g/mol
LogP4.04
Rot. Bonds11

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

ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6695141) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
PubChem CID6695141
Molecular FormulaC27H32N4O6S2
Molecular Weight572.71 g/mol
Exact Mass572.18
IUPAC Nameethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc([C@@H]2O[C@H](CSc3nnc(C)s3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H32N4O6S2/c1-3-35-24(33)14-29-26(34)28-13-18-4-10-21(11-5-18)25-36-22(16-38-27-31-30-17(2)39-27)12-23(37-25)20-8-6-19(15-32)7-9-20/h4-11,22-23,25,32H,3,12-16H2,1-2H3,(H2,28,29,34)/t22-,23+,25+/m0/s1
InChIKeyNNIWBOKYFRWBJZ-JBRSBNLGSA-N
XLogP4.04
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6702175
1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706625
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
[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6679585
2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701735
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
1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
CID 5191873
N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6695179
ethyl 2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6683769
ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 3429662
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6695129
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6700623

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 6695141) is ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc([C@@H]2O[C@H](CSc3nnc(C)s3)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The InChIKey is NNIWBOKYFRWBJZ-JBRSBNLGSA-N. The full InChI is InChI=1S/C27H32N4O6S2/c1-3-35-24(33)14-29-26(34)28-13-18-4-10-21(11-5-18)25-36-22(16-38-27-31-30-17(2)39-27)12-23(37-25)20-8-6-19(15-32)7-9-20/h4-11,22-23,25,32H,3,12-16H2,1-2H3,(H2,28,29,34)/t22-,23+,25+/m0/s1.
What are the key properties of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 572.71 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6695141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).