methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate

C26H31N3O5S — CID 55750553

IUPACmethyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c1
InChIInChI=1S/C26H31N3O5S/c1-34-24(31)16-28-25(32)19-10-7-11-20(14-19)29-26(33)21-12-5-6-13-22(21)35-17-23(30)27-15-18-8-3-2-4-9-18/h5-7,10-14,18H,2-4,8-9,15-17H2,1H3,(H,27,30)(H,28,32)(H,29,33)
InChIKeyYNPNTKCYHXSSDG-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.63
Rot. Bonds10

About methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate (PubChem CID 55750553) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate
PubChem CID55750553
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Namemethyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c1
InChIInChI=1S/C26H31N3O5S/c1-34-24(31)16-28-25(32)19-10-7-11-20(14-19)29-26(33)21-12-5-6-13-22(21)35-17-23(30)27-15-18-8-3-2-4-9-18/h5-7,10-14,18H,2-4,8-9,15-17H2,1H3,(H,27,30)(H,28,32)(H,29,33)
InChIKeyYNPNTKCYHXSSDG-UHFFFAOYSA-N
XLogP3.63
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
CID 55725815
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-pyridin-3-ylbenzamide
CID 51162122
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898139
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365131
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197547
methyl 2-[[3-[(2-acetamido-2-cyclopentylacetyl)amino]benzoyl]amino]acetate
CID 55962022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate (CID 55750553) is methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c1.
What is the InChIKey of methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate?
The InChIKey is YNPNTKCYHXSSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-34-24(31)16-28-25(32)19-10-7-11-20(14-19)29-26(33)21-12-5-6-13-22(21)35-17-23(30)27-15-18-8-3-2-4-9-18/h5-7,10-14,18H,2-4,8-9,15-17H2,1H3,(H,27,30)(H,28,32)(H,29,33).
What are the key properties of methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate has a molecular weight of 497.62 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55750553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).