[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

C20H25N3O4S — CID 7191279

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C20H25N3O4S/c1-28-12-9-16(22-18(25)15-7-3-2-4-8-15)19(26)27-13-17(24)23-20(14-21)10-5-6-11-20/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyNUCCVDFFNAXNLR-MRXNPFEDSA-N
MW403.50 g/mol
LogP2.03
Rot. Bonds9

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 7191279) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID7191279
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C20H25N3O4S/c1-28-12-9-16(22-18(25)15-7-3-2-4-8-15)19(26)27-13-17(24)23-20(14-21)10-5-6-11-20/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyNUCCVDFFNAXNLR-MRXNPFEDSA-N
XLogP2.03
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324394
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 4203390
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (CID 7191279) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is NUCCVDFFNAXNLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-28-12-9-16(22-18(25)15-7-3-2-4-8-15)19(26)27-13-17(24)23-20(14-21)10-5-6-11-20/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,22,25)(H,23,24)/t16-/m1/s1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 403.50 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7191279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).