ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate

C20H31N3O5S — CID 56580528

IUPACethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCN(CC1CCCN1CC)C(=O)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H31N3O5S/c1-3-22-12-5-6-17(22)15-23(13-11-20(25)28-4-2)19(24)14-16-7-9-18(10-8-16)29(21,26)27/h7-10,17H,3-6,11-15H2,1-2H3,(H2,21,26,27)
InChIKeyZYNJDWWTPMZUEZ-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.14
Rot. Bonds10

About ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate

ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate (PubChem CID 56580528) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate
PubChem CID56580528
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCN(CC1CCCN1CC)C(=O)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H31N3O5S/c1-3-22-12-5-6-17(22)15-23(13-11-20(25)28-4-2)19(24)14-16-7-9-18(10-8-16)29(21,26)27/h7-10,17H,3-6,11-15H2,1-2H3,(H2,21,26,27)
InChIKeyZYNJDWWTPMZUEZ-UHFFFAOYSA-N
XLogP1.14
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate (CID 56580528) is ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate is CCOC(=O)CCN(CC1CCCN1CC)C(=O)Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate?
The InChIKey is ZYNJDWWTPMZUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-3-22-12-5-6-17(22)15-23(13-11-20(25)28-4-2)19(24)14-16-7-9-18(10-8-16)29(21,26)27/h7-10,17H,3-6,11-15H2,1-2H3,(H2,21,26,27).
What are the key properties of ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate?
ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate has a molecular weight of 425.55 g/mol, XLogP of 1.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethylpyrrolidin-2-yl)methyl-[2-(4-sulfamoylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 56580528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).