1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene

C27H52N4O4 — CID 176976141

IUPAC1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene
SMILESC=C.CC.CC.CCn1nccc1CCCC(CO)NC(=O)C1CC(O)CN1C(=O)C(C)C(C)C
InChIInChI=1S/C21H36N4O4.2C2H6.C2H4/c1-5-25-17(9-10-22-25)8-6-7-16(13-26)23-20(28)19-11-18(27)12-24(19)21(29)15(4)14(2)3;3*1-2/h9-10,14-16,18-19,26-27H,5-8,11-13H2,1-4H3,(H,23,28);2*1-2H3;1-2H2
InChIKeyNTVVGLNPZHFMHI-UHFFFAOYSA-N
MW496.74 g/mol
LogP3.81
Rot. Bonds10

About 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene

1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene (PubChem CID 176976141) has the molecular formula C27H52N4O4 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene.

Molecular Properties

Compound Name1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene
PubChem CID176976141
Molecular FormulaC27H52N4O4
Molecular Weight496.74 g/mol
Exact Mass496.40
IUPAC Name1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene
SMILESC=C.CC.CC.CCn1nccc1CCCC(CO)NC(=O)C1CC(O)CN1C(=O)C(C)C(C)C
InChIInChI=1S/C21H36N4O4.2C2H6.C2H4/c1-5-25-17(9-10-22-25)8-6-7-16(13-26)23-20(28)19-11-18(27)12-24(19)21(29)15(4)14(2)3;3*1-2/h9-10,14-16,18-19,26-27H,5-8,11-13H2,1-4H3,(H,23,28);2*1-2H3;1-2H2
InChIKeyNTVVGLNPZHFMHI-UHFFFAOYSA-N
XLogP3.81
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976376
1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976180
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976581
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976108
N-[1-[2-[2-(dimethylamino)ethoxy]-4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-1-(2,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 176976916
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976109
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976239
1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976954
(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169179988
(3R,5S)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447342
(3R,5R)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 100751335
(2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 168910001

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene?
The IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene (CID 176976141) is 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene.
What is the SMILES notation for 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene?
The canonical SMILES for 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene is C=C.CC.CC.CCn1nccc1CCCC(CO)NC(=O)C1CC(O)CN1C(=O)C(C)C(C)C.
What is the InChIKey of 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene?
The InChIKey is NTVVGLNPZHFMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4.2C2H6.C2H4/c1-5-25-17(9-10-22-25)8-6-7-16(13-26)23-20(28)19-11-18(27)12-24(19)21(29)15(4)14(2)3;3*1-2/h9-10,14-16,18-19,26-27H,5-8,11-13H2,1-4H3,(H,23,28);2*1-2H3;1-2H2.
What are the key properties of 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene?
1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene has a molecular weight of 496.74 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene is sourced from PubChem (CID 176976141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).