ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate

C21H26N2O7S — CID 16599879

IUPACethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C21H26N2O7S/c1-6-29-21(26)19-13(3)18(14(4)22-19)17(24)11-30-20(25)15(5)23-31(27,28)16-9-7-12(2)8-10-16/h7-10,15,22-23H,6,11H2,1-5H3/t15-/m0/s1
InChIKeyZZALZGXVRYLNSN-HNNXBMFYSA-N
MW450.51 g/mol
LogP2.21
Rot. Bonds9

About ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate (PubChem CID 16599879) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
PubChem CID16599879
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Nameethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C21H26N2O7S/c1-6-29-21(26)19-13(3)18(14(4)22-19)17(24)11-30-20(25)15(5)23-31(27,28)16-9-7-12(2)8-10-16/h7-10,15,22-23H,6,11H2,1-5H3/t15-/m0/s1
InChIKeyZZALZGXVRYLNSN-HNNXBMFYSA-N
XLogP2.21
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3934324
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16593384
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843793
2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141446
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate (CID 16599879) is ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZZALZGXVRYLNSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-6-29-21(26)19-13(3)18(14(4)22-19)17(24)11-30-20(25)15(5)23-31(27,28)16-9-7-12(2)8-10-16/h7-10,15,22-23H,6,11H2,1-5H3/t15-/m0/s1.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 450.51 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16599879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).