ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen

C22H45N3O2 — CID 142558098

IUPACethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen
SMILESC=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)NCC)N1CCCC[C@@H]1C.CC.[H][H]
InChIInChI=1S/C20H37N3O2.C2H6.H2/c1-7-21-19(25)17(22-18(24)11-12-20(4,5)6)14-16(3)23-13-9-8-10-15(23)2;1-2;/h15,17H,3,7-14H2,1-2,4-6H3,(H,21,25)(H,22,24);1-2H3;1H/t15-,17-;;/m0../s1
InChIKeyIZYAWWQNSUVRKS-SVNBKUCYSA-N
MW383.62 g/mol
LogP4.48
Rot. Bonds8

About ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen

ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen (PubChem CID 142558098) has the molecular formula C22H45N3O2 and a molecular weight of 383.62 g/mol. Its IUPAC name is ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen
PubChem CID142558098
Molecular FormulaC22H45N3O2
Molecular Weight383.62 g/mol
Exact Mass383.35
IUPAC Nameethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen
SMILESC=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)NCC)N1CCCC[C@@H]1C.CC.[H][H]
InChIInChI=1S/C20H37N3O2.C2H6.H2/c1-7-21-19(25)17(22-18(24)11-12-20(4,5)6)14-16(3)23-13-9-8-10-15(23)2;1-2;/h15,17H,3,7-14H2,1-2,4-6H3,(H,21,25)(H,22,24);1-2H3;1H/t15-,17-;;/m0../s1
InChIKeyIZYAWWQNSUVRKS-SVNBKUCYSA-N
XLogP4.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 122466777
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide
CID 126589478
N-[4-(2-methylbutylamino)pent-4-enyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 139516962
(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
CID 142558125
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4-methylpentanamide;molecular hydrogen
CID 142558253
ethane;(2S)-N-ethyl-2-[(3-methyl-2-oxobutyl)amino]-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;molecular hydrogen
CID 142558292
(2S)-2-amino-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
CID 142558345
N,3,3-trimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)butanamide
CID 142813610
(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide
CID 145463737
Methyl 3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]propanoate
CID 146186702
3-tert-butyl-N-(6-methylidene-2-oxopiperidin-3-yl)bicyclo[1.1.1]pentane-1-carboxamide
CID 157300461
2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butylamino]-N-propylacetamide
CID 166726660

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen?
The IUPAC name of ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen (CID 142558098) is ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen?
The canonical SMILES for ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen is C=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)NCC)N1CCCC[C@@H]1C.CC.[H][H].
What is the InChIKey of ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen?
The InChIKey is IZYAWWQNSUVRKS-SVNBKUCYSA-N. The full InChI is InChI=1S/C20H37N3O2.C2H6.H2/c1-7-21-19(25)17(22-18(24)11-12-20(4,5)6)14-16(3)23-13-9-8-10-15(23)2;1-2;/h15,17H,3,7-14H2,1-2,4-6H3,(H,21,25)(H,22,24);1-2H3;1H/t15-,17-;;/m0../s1.
What are the key properties of ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen?
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen has a molecular weight of 383.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen is sourced from PubChem (CID 142558098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).