[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C20H27N3O5S — CID 7981420

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H27N3O5S/c1-15(2)20(3,14-21)22-18(24)13-28-19(25)16-8-7-9-17(12-16)29(26,27)23-10-5-4-6-11-23/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H,22,24)/t20-/m0/s1
InChIKeyKNXJLDODALCPJZ-FQEVSTJZSA-N
MW421.52 g/mol
LogP2.07
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 7981420) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID7981420
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H27N3O5S/c1-15(2)20(3,14-21)22-18(24)13-28-19(25)16-8-7-9-17(12-16)29(26,27)23-10-5-4-6-11-23/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H,22,24)/t20-/m0/s1
InChIKeyKNXJLDODALCPJZ-FQEVSTJZSA-N
XLogP2.07
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960646
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081402
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081458
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4853662
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 7981420) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KNXJLDODALCPJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-15(2)20(3,14-21)22-18(24)13-28-19(25)16-8-7-9-17(12-16)29(26,27)23-10-5-4-6-11-23/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H,22,24)/t20-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 421.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7981420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).