N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C27H36N4O6 — CID 169116809

IUPACN-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCOC(COc1cc(C(C(=O)N2CCCC2C(=O)NCc2ccc(C#N)cc2)C(C)C)on1)OCC
InChIInChI=1S/C27H36N4O6/c1-5-34-24(35-6-2)17-36-23-14-22(37-30-23)25(18(3)4)27(33)31-13-7-8-21(31)26(32)29-16-20-11-9-19(15-28)10-12-20/h9-12,14,18,21,24-25H,5-8,13,16-17H2,1-4H3,(H,29,32)
InChIKeyWJUNILLIRRVBAR-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.37
Rot. Bonds13

About N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 169116809) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID169116809
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC NameN-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCOC(COc1cc(C(C(=O)N2CCCC2C(=O)NCc2ccc(C#N)cc2)C(C)C)on1)OCC
InChIInChI=1S/C27H36N4O6/c1-5-34-24(35-6-2)17-36-23-14-22(37-30-23)25(18(3)4)27(33)31-13-7-8-21(31)26(32)29-16-20-11-9-19(15-28)10-12-20/h9-12,14,18,21,24-25H,5-8,13,16-17H2,1-4H3,(H,29,32)
InChIKeyWJUNILLIRRVBAR-UHFFFAOYSA-N
XLogP3.37
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane
CID 169116733
1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166823259
(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142391064
methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 139546170
(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
CID 141284747
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 156719944
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170293643
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
N-[(4-cyanophenyl)methyl]-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 22476149
(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 135278480
[2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite
CID 174250655
1-[3-methyl-2-[3-(2-oxoethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168901236

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 169116809) is N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CCOC(COc1cc(C(C(=O)N2CCCC2C(=O)NCc2ccc(C#N)cc2)C(C)C)on1)OCC.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WJUNILLIRRVBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-5-34-24(35-6-2)17-36-23-14-22(37-30-23)25(18(3)4)27(33)31-13-7-8-21(31)26(32)29-16-20-11-9-19(15-28)10-12-20/h9-12,14,18,21,24-25H,5-8,13,16-17H2,1-4H3,(H,29,32).
What are the key properties of N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169116809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).