5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

C25H30N2O6S — CID 71075875

IUPAC5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESO=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C25H30N2O6S/c28-22(11-7-17-5-8-19(9-6-17)21-4-2-14-34-21)26-20(10-12-23(29)30)25(33)27-13-1-3-18(16-27)15-24(31)32/h2,4-6,8-9,14,18,20H,1,3,7,10-13,15-16H2,(H,26,28)(H,29,30)(H,31,32)
InChIKeyPXQPONLRTWLOTH-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.41
Rot. Bonds11

About 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (PubChem CID 71075875) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
PubChem CID71075875
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESO=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C25H30N2O6S/c28-22(11-7-17-5-8-19(9-6-17)21-4-2-14-34-21)26-20(10-12-23(29)30)25(33)27-13-1-3-18(16-27)15-24(31)32/h2,4-6,8-9,14,18,20H,1,3,7,10-13,15-16H2,(H,26,28)(H,29,30)(H,31,32)
InChIKeyPXQPONLRTWLOTH-UHFFFAOYSA-N
XLogP3.41
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The IUPAC name of 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (CID 71075875) is 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is O=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The InChIKey is PXQPONLRTWLOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c28-22(11-7-17-5-8-19(9-6-17)21-4-2-14-34-21)26-20(10-12-23(29)30)25(33)27-13-1-3-18(16-27)15-24(31)32/h2,4-6,8-9,14,18,20H,1,3,7,10-13,15-16H2,(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid has a molecular weight of 486.59 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 71075875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).