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

C35H40N4O6S — CID 6688593

IUPACethyl 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
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nccn4C)O3)cc2)c1
InChIInChI=1S/C35H40N4O6S/c1-4-43-31(41)20-38-34(42)37-19-25-6-5-7-29(18-25)26-12-14-28(15-13-26)33-44-30(22-46-35-36-16-17-39(35)3)23(2)32(45-33)27-10-8-24(21-40)9-11-27/h5-18,23,30,32-33,40H,4,19-22H2,1-3H3,(H2,37,38,42)/t23-,30+,32?,33+/m1/s1
InChIKeyTUJFPMDBURLIBN-HNPXWIJISA-N
MW644.79 g/mol
LogP5.53
Rot. Bonds12

About 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

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 (PubChem CID 6688593) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID6688593
Molecular FormulaC35H40N4O6S
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC Nameethyl 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
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nccn4C)O3)cc2)c1
InChIInChI=1S/C35H40N4O6S/c1-4-43-31(41)20-38-34(42)37-19-25-6-5-7-29(18-25)26-12-14-28(15-13-26)33-44-30(22-46-35-36-16-17-39(35)3)23(2)32(45-33)27-10-8-24(21-40)9-11-27/h5-18,23,30,32-33,40H,4,19-22H2,1-3H3,(H2,37,38,42)/t23-,30+,32?,33+/m1/s1
InChIKeyTUJFPMDBURLIBN-HNPXWIJISA-N
XLogP5.53
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[[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]methyl]urea
CID 6688592
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4990567
1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3346183
2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 3412298
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4125097
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-[[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
2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4115804
4-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4649391
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
2-[[2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 3389342
6-acetamido-N-[[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]methyl]hexanamide
CID 6688591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nccn4C)O3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is TUJFPMDBURLIBN-HNPXWIJISA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-4-43-31(41)20-38-34(42)37-19-25-6-5-7-29(18-25)26-12-14-28(15-13-26)33-44-30(22-46-35-36-16-17-39(35)3)23(2)32(45-33)27-10-8-24(21-40)9-11-27/h5-18,23,30,32-33,40H,4,19-22H2,1-3H3,(H2,37,38,42)/t23-,30+,32?,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 644.79 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6688593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).