methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate

C22H32N4O6S — CID 78449005

IUPACmethyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(CC1CCCCC1)NC(=O)C1CN(C(=O)c2cccnc2)CCN1S(C)(=O)=O
InChIInChI=1S/C22H32N4O6S/c1-32-22(29)18(13-16-7-4-3-5-8-16)24-20(27)19-15-25(11-12-26(19)33(2,30)31)21(28)17-9-6-10-23-14-17/h6,9-10,14,16,18-19H,3-5,7-8,11-13,15H2,1-2H3,(H,24,27)
InChIKeySGNUEVANYBJIML-UHFFFAOYSA-N
MW480.59 g/mol
LogP0.80
Rot. Bonds7

About methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate

methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 78449005) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID78449005
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Namemethyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(CC1CCCCC1)NC(=O)C1CN(C(=O)c2cccnc2)CCN1S(C)(=O)=O
InChIInChI=1S/C22H32N4O6S/c1-32-22(29)18(13-16-7-4-3-5-8-16)24-20(27)19-15-25(11-12-26(19)33(2,30)31)21(28)17-9-6-10-23-14-17/h6,9-10,14,16,18-19H,3-5,7-8,11-13,15H2,1-2H3,(H,24,27)
InChIKeySGNUEVANYBJIML-UHFFFAOYSA-N
XLogP0.80
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162805669
methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
CID 45361720
methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7127856
methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162913099
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(methylsulfonyl)piperazine-2-carboxamide
CID 7164968
methyl 1-(cyclopentanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783659
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
methyl 2-[[1-(cyclohexylcarbamoyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 78447891
4-methoxy-N-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42527977
methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 163161043
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]cyclopentanecarboxamide
CID 90521312

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 78449005) is methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)C(CC1CCCCC1)NC(=O)C1CN(C(=O)c2cccnc2)CCN1S(C)(=O)=O.
What is the InChIKey of methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is SGNUEVANYBJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-32-22(29)18(13-16-7-4-3-5-8-16)24-20(27)19-15-25(11-12-26(19)33(2,30)31)21(28)17-9-6-10-23-14-17/h6,9-10,14,16,18-19H,3-5,7-8,11-13,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 480.59 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-[[1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 78449005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).