2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid

C25H32FN3O4S — CID 173130497

IUPAC2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1=O
InChIInChI=1S/C25H32FN3O4S/c1-16(25(32)33)29-13-12-27(15-22(29)30)10-8-18-14-28(11-9-21(18)34)23(24(31)17-6-7-17)19-4-2-3-5-20(19)26/h2-5,8,16-17,21,23,34H,6-7,9-15H2,1H3,(H,32,33)
InChIKeyQTLKYNDMCILJGH-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.39
Rot. Bonds8

About 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid

2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid (PubChem CID 173130497) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid
PubChem CID173130497
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1=O
InChIInChI=1S/C25H32FN3O4S/c1-16(25(32)33)29-13-12-27(15-22(29)30)10-8-18-14-28(11-9-21(18)34)23(24(31)17-6-7-17)19-4-2-3-5-20(19)26/h2-5,8,16-17,21,23,34H,6-7,9-15H2,1H3,(H,32,33)
InChIKeyQTLKYNDMCILJGH-UHFFFAOYSA-N
XLogP2.39
TPSA81.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic 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 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid (CID 173130497) is 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(CC=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1=O.
What is the InChIKey of 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid?
The InChIKey is QTLKYNDMCILJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-16(25(32)33)29-13-12-27(15-22(29)30)10-8-18-14-28(11-9-21(18)34)23(24(31)17-6-7-17)19-4-2-3-5-20(19)26/h2-5,8,16-17,21,23,34H,6-7,9-15H2,1H3,(H,32,33).
What are the key properties of 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid?
2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid has a molecular weight of 489.61 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 173130497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).