[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C23H30N2O5 — CID 18270300

IUPAC[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)(C#N)C2CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-3-4-5-14-29-19-10-6-17(7-11-19)20(26)12-13-22(28)30-15-21(27)25-23(2,16-24)18-8-9-18/h6-7,10-11,18H,3-5,8-9,12-15H2,1-2H3,(H,25,27)
InChIKeyVVJFNUUYWFDFBH-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.57
Rot. Bonds13

About [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 18270300) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID18270300
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)(C#N)C2CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-3-4-5-14-29-19-10-6-17(7-11-19)20(26)12-13-22(28)30-15-21(27)25-23(2,16-24)18-8-9-18/h6-7,10-11,18H,3-5,8-9,12-15H2,1-2H3,(H,25,27)
InChIKeyVVJFNUUYWFDFBH-UHFFFAOYSA-N
XLogP3.57
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923303
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 3467304
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912031
2-(4-acetamidophenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7203447
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 4833159
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42966217

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 18270300) is [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)(C#N)C2CC2)cc1.
What is the InChIKey of [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is VVJFNUUYWFDFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-3-4-5-14-29-19-10-6-17(7-11-19)20(26)12-13-22(28)30-15-21(27)25-23(2,16-24)18-8-9-18/h6-7,10-11,18H,3-5,8-9,12-15H2,1-2H3,(H,25,27).
What are the key properties of [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 414.50 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 18270300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).