(2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate

C18H24N2O4S — CID 3975251

IUPAC(2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate
SMILESNC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1
InChIInChI=1S/C18H24N2O4S/c19-16(21)11-24-18(23)14-9-5-6-10-15(14)25-12-17(22)20-13-7-3-1-2-4-8-13/h5-6,9-10,13H,1-4,7-8,11-12H2,(H2,19,21)(H,20,22)
InChIKeyITYKIXVOFOQIIA-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.26
Rot. Bonds7

About (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate

(2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 3975251) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID3975251
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate
SMILESNC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1
InChIInChI=1S/C18H24N2O4S/c19-16(21)11-24-18(23)14-9-5-6-10-15(14)25-12-17(22)20-13-7-3-1-2-4-8-13/h5-6,9-10,13H,1-4,7-8,11-12H2,(H2,19,21)(H,20,22)
InChIKeyITYKIXVOFOQIIA-UHFFFAOYSA-N
XLogP2.26
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[(Cycloheptylcarbamoyl)methyl]sulfanyl}benzoic acid
CID 2341508
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2106103
[2-(Ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate
CID 2999311
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 3650132
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4291089
[2-Oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
CID 4667775
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 9110586
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502274
[(1-Cyanocyclohexyl)carbamoyl]methyl 2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoate
CID 16502279
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24819784
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2092922
[2-(Cycloheptylamino)-2-oxoethyl] benzoate
CID 2642588

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate (CID 3975251) is (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate is NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is ITYKIXVOFOQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c19-16(21)11-24-18(23)14-9-5-6-10-15(14)25-12-17(22)20-13-7-3-1-2-4-8-13/h5-6,9-10,13H,1-4,7-8,11-12H2,(H2,19,21)(H,20,22).
What are the key properties of (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate?
(2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 364.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 3975251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).