ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate

C23H33Br2N3O4S — CID 24832814

IUPACethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSCC(=O)Nc1c(Br)cc(Br)cc1CN(C)C1CCCCC1)NC(C)=O
InChIInChI=1S/C23H33Br2N3O4S/c1-4-32-23(31)20(26-15(2)29)13-33-14-21(30)27-22-16(10-17(24)11-19(22)25)12-28(3)18-8-6-5-7-9-18/h10-11,18,20H,4-9,12-14H2,1-3H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyJARJNQHXHQEGOY-FQEVSTJZSA-N
MW607.41 g/mol
LogP4.72
Rot. Bonds11

About ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate

ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 24832814) has the molecular formula C23H33Br2N3O4S and a molecular weight of 607.41 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate
PubChem CID24832814
Molecular FormulaC23H33Br2N3O4S
Molecular Weight607.41 g/mol
Exact Mass605.06
IUPAC Nameethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSCC(=O)Nc1c(Br)cc(Br)cc1CN(C)C1CCCCC1)NC(C)=O
InChIInChI=1S/C23H33Br2N3O4S/c1-4-32-23(31)20(26-15(2)29)13-33-14-21(30)27-22-16(10-17(24)11-19(22)25)12-28(3)18-8-6-5-7-9-18/h10-11,18,20H,4-9,12-14H2,1-3H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyJARJNQHXHQEGOY-FQEVSTJZSA-N
XLogP4.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid
CID 164523717
1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482891
N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
CID 70549914
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
ethyl 2-[2-[2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623232
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylcycloheptanamine
CID 113471328
2,4-dibromo-6-[[cyclohexyl(methyl)amino]-ditritiomethyl]aniline
CID 11291924
2-[cyclohexyl(methyl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18154358

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate (CID 24832814) is ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate is CCOC(=O)[C@H](CSCC(=O)Nc1c(Br)cc(Br)cc1CN(C)C1CCCCC1)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is JARJNQHXHQEGOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33Br2N3O4S/c1-4-32-23(31)20(26-15(2)29)13-33-14-21(30)27-22-16(10-17(24)11-19(22)25)12-28(3)18-8-6-5-7-9-18/h10-11,18,20H,4-9,12-14H2,1-3H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate?
ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 607.41 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 24832814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).