[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C20H25N3O4S — CID 9170659

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)NC2(C#N)CCCC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-14-5-7-16(8-6-14)22-18(25)12-28-15(2)19(26)27-11-17(24)23-20(13-21)9-3-4-10-20/h5-8,15H,3-4,9-12H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyQOJWGHVRYAHHQO-HNNXBMFYSA-N
MW403.50 g/mol
LogP2.55
Rot. Bonds8

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 9170659) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID9170659
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)NC2(C#N)CCCC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-14-5-7-16(8-6-14)22-18(25)12-28-15(2)19(26)27-11-17(24)23-20(13-21)9-3-4-10-20/h5-8,15H,3-4,9-12H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyQOJWGHVRYAHHQO-HNNXBMFYSA-N
XLogP2.55
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate with MolForge

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429742
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816432
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676041
1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea
CID 61125014
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942574
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953468
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 41295015

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 9170659) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)NC2(C#N)CCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is QOJWGHVRYAHHQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-5-7-16(8-6-14)22-18(25)12-28-15(2)19(26)27-11-17(24)23-20(13-21)9-3-4-10-20/h5-8,15H,3-4,9-12H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 2.55, 8 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] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 9170659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).