[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

C21H30N4O5S — CID 55467634

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)n(C)n1
InChIInChI=1S/C21H30N4O5S/c1-12-10-18(25(7)24-12)23-19(26)11-30-20(27)8-9-22-31(28,29)21-16(5)14(3)13(2)15(4)17(21)6/h10,22H,8-9,11H2,1-7H3,(H,23,26)
InChIKeyATLPQBGFBOXDCB-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.12
Rot. Bonds8

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (PubChem CID 55467634) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
PubChem CID55467634
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)n(C)n1
InChIInChI=1S/C21H30N4O5S/c1-12-10-18(25(7)24-12)23-19(26)11-30-20(27)8-9-22-31(28,29)21-16(5)14(3)13(2)15(4)17(21)6/h10,22H,8-9,11H2,1-7H3,(H,23,26)
InChIKeyATLPQBGFBOXDCB-UHFFFAOYSA-N
XLogP2.12
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828802
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55356370
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193
2-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethoxy]acetic acid
CID 2811788
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999660
propyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 78846405
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate
CID 41460115
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55936393
N-(2,5-dimethylpyrazol-3-yl)-2-(ethylamino)acetamide
CID 60703413
4-amino-N-(2,5-dimethylpyrazol-3-yl)pentanamide;hydrochloride
CID 120558953
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42459667
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (CID 55467634) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is Cc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The InChIKey is ATLPQBGFBOXDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-12-10-18(25(7)24-12)23-19(26)11-30-20(27)8-9-22-31(28,29)21-16(5)14(3)13(2)15(4)17(21)6/h10,22H,8-9,11H2,1-7H3,(H,23,26).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate has a molecular weight of 450.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55467634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).