3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid

C26H31N3O6S — CID 146171282

IUPAC3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIInChI=1S/C26H31N3O6S/c27-36(33,34)24-10-8-22(9-11-24)13-17-29(19-23-7-4-18-35-23)25(30)20-28(16-14-26(31)32)15-12-21-5-2-1-3-6-21/h1-11,18H,12-17,19-20H2,(H,31,32)(H2,27,33,34)
InChIKeyVOLPYGCWCBVKEI-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.52
Rot. Bonds14

About 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid

3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 146171282) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid
PubChem CID146171282
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIInChI=1S/C26H31N3O6S/c27-36(33,34)24-10-8-22(9-11-24)13-17-29(19-23-7-4-18-35-23)25(30)20-28(16-14-26(31)32)15-12-21-5-2-1-3-6-21/h1-11,18H,12-17,19-20H2,(H,31,32)(H2,27,33,34)
InChIKeyVOLPYGCWCBVKEI-UHFFFAOYSA-N
XLogP2.52
TPSA134.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid (CID 146171282) is 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid is NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1.
What is the InChIKey of 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is VOLPYGCWCBVKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c27-36(33,34)24-10-8-22(9-11-24)13-17-29(19-23-7-4-18-35-23)25(30)20-28(16-14-26(31)32)15-12-21-5-2-1-3-6-21/h1-11,18H,12-17,19-20H2,(H,31,32)(H2,27,33,34).
What are the key properties of 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid?
3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 513.62 g/mol, XLogP of 2.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[furan-2-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2-oxoethyl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 146171282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).