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

C22H32N4O6S — CID 162805669

IUPACmethyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(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)/t18-,19+/m0/s1
InChIKeySGNUEVANYBJIML-RBUKOAKNSA-N
MW480.59 g/mol
LogP0.80
Rot. Bonds7

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

methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 162805669) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID162805669
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Namemethyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(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)/t18-,19+/m0/s1
InChIKeySGNUEVANYBJIML-RBUKOAKNSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 162805669) is methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is SGNUEVANYBJIML-RBUKOAKNSA-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)/t18-,19+/m0/s1.
What are the key properties of methyl (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2S)-3-cyclohexyl-2-[[(2R)-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 (2S)-3-cyclohexyl-2-[[(2R)-1-methylsulfonyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 162805669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).