[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride

C29H44ClN6O6+ — CID 157107091

IUPAC[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride
SMILESCC(=O)c1cnccn1.COC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1.COC(=O)[C@@H]([NH3+])C1CCCCC1.Cl
InChIInChI=1S/C14H19N3O3.C9H17NO2.C6H6N2O.ClH/c1-20-14(19)12(10-5-3-2-4-6-10)17-13(18)11-9-15-7-8-16-11;1-12-9(11)8(10)7-5-3-2-4-6-7;1-5(9)6-4-7-2-3-8-6;/h7-10,12H,2-6H2,1H3,(H,17,18);7-8H,2-6,10H2,1H3;2-4H,1H3;1H/p+1/t12-;8-;;/m00../s1
InChIKeyIWXIPCICPISDGK-FRTUBPAFSA-O
MW608.16 g/mol
LogP2.78
Rot. Bonds7

About [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride

[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride (PubChem CID 157107091) has the molecular formula C29H44ClN6O6+ and a molecular weight of 608.16 g/mol. Its IUPAC name is [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride
PubChem CID157107091
Molecular FormulaC29H44ClN6O6+
Molecular Weight608.16 g/mol
Exact Mass607.30
IUPAC Name[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride
SMILESCC(=O)c1cnccn1.COC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1.COC(=O)[C@@H]([NH3+])C1CCCCC1.Cl
InChIInChI=1S/C14H19N3O3.C9H17NO2.C6H6N2O.ClH/c1-20-14(19)12(10-5-3-2-4-6-10)17-13(18)11-9-15-7-8-16-11;1-12-9(11)8(10)7-5-3-2-4-6-7;1-5(9)6-4-7-2-3-8-6;/h7-10,12H,2-6H2,1H3,(H,17,18);7-8H,2-6,10H2,1H3;2-4H,1H3;1H/p+1/t12-;8-;;/m00../s1
InChIKeyIWXIPCICPISDGK-FRTUBPAFSA-O
XLogP2.78
TPSA177.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.16
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-2-(pyrazine-2-carbonylamino)acetic acid
CID 62695126
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
2-cyclohexyl-2-methoxy-1-pyrazin-2-ylethanone
CID 116750925
methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate
CID 66705176
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
CID 90269503
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
N-[1-cyclohexyl-2-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143063997
N-(2-amino-1-cyclopropylethyl)pyrazine-2-carboxamide;dihydrochloride
CID 119616630
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]pyrazine-2-carboxamide
CID 95292177
methyl (2S)-2-cycloheptyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetate
CID 170982661
methyl 2-cyclooctyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 146524756

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride?
The IUPAC name of [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride (CID 157107091) is [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride.
What is the SMILES notation for [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride?
The canonical SMILES for [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride is CC(=O)c1cnccn1.COC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1.COC(=O)[C@@H]([NH3+])C1CCCCC1.Cl.
What is the InChIKey of [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride?
The InChIKey is IWXIPCICPISDGK-FRTUBPAFSA-O. The full InChI is InChI=1S/C14H19N3O3.C9H17NO2.C6H6N2O.ClH/c1-20-14(19)12(10-5-3-2-4-6-10)17-13(18)11-9-15-7-8-16-11;1-12-9(11)8(10)7-5-3-2-4-6-7;1-5(9)6-4-7-2-3-8-6;/h7-10,12H,2-6H2,1H3,(H,17,18);7-8H,2-6,10H2,1H3;2-4H,1H3;1H/p+1/t12-;8-;;/m00../s1.
What are the key properties of [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride?
[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride has a molecular weight of 608.16 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride is sourced from PubChem (CID 157107091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).