5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C20H31N3O4S — CID 71798253

IUPAC5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCC(C)(C)NC(=O)N1CCC(CNC(=O)CC(CC(=O)O)c2cccs2)CC1
InChIInChI=1S/C20H31N3O4S/c1-20(2,3)22-19(27)23-8-6-14(7-9-23)13-21-17(24)11-15(12-18(25)26)16-5-4-10-28-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyDWDQAEBWWBCGNI-UHFFFAOYSA-N
MW409.55 g/mol
LogP3.03
Rot. Bonds7

About 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 71798253) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID71798253
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCC(C)(C)NC(=O)N1CCC(CNC(=O)CC(CC(=O)O)c2cccs2)CC1
InChIInChI=1S/C20H31N3O4S/c1-20(2,3)22-19(27)23-8-6-14(7-9-23)13-21-17(24)11-15(12-18(25)26)16-5-4-10-28-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyDWDQAEBWWBCGNI-UHFFFAOYSA-N
XLogP3.03
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 71798253) is 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is CC(C)(C)NC(=O)N1CCC(CNC(=O)CC(CC(=O)O)c2cccs2)CC1.
What is the InChIKey of 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is DWDQAEBWWBCGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-20(2,3)22-19(27)23-8-6-14(7-9-23)13-21-17(24)11-15(12-18(25)26)16-5-4-10-28-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 409.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(tert-butylcarbamoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 71798253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).