[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C22H25N3O5 — CID 8942574

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)NC1(C#N)CCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25N3O5/c1-3-14(2)18(25-19(27)15-8-4-5-9-16(15)20(25)28)21(29)30-12-17(26)24-22(13-23)10-6-7-11-22/h4-5,8-9,14,18H,3,6-7,10-12H2,1-2H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyPJAKTJRBXUJFBL-KSSFIOAISA-N
MW411.46 g/mol
LogP2.19
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 8942574) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID8942574
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)NC1(C#N)CCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25N3O5/c1-3-14(2)18(25-19(27)15-8-4-5-9-16(15)20(25)28)21(29)30-12-17(26)24-22(13-23)10-6-7-11-22/h4-5,8-9,14,18H,3,6-7,10-12H2,1-2H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyPJAKTJRBXUJFBL-KSSFIOAISA-N
XLogP2.19
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7773143
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816432
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55322986
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804477
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55936614
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 9170659
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572607
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944018
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 8942574) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)NC1(C#N)CCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is PJAKTJRBXUJFBL-KSSFIOAISA-N. The full InChI is InChI=1S/C22H25N3O5/c1-3-14(2)18(25-19(27)15-8-4-5-9-16(15)20(25)28)21(29)30-12-17(26)24-22(13-23)10-6-7-11-22/h4-5,8-9,14,18H,3,6-7,10-12H2,1-2H3,(H,24,26)/t14-,18-/m0/s1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 411.46 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 8942574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).