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

C26H34FN3O4S — CID 87661897

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

2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid (PubChem CID 87661897) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid
• PubChem CID: 87661897
• Molecular Formula: C26H34FN3O4S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid
• SMILES: CCC(C(=O)O)N1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1
• InChI: InChI=1S/C26H34FN3O4S/c1-2-21(26(33)34)29-14-13-28(23(31)16-29)11-9-18-15-30(12-10-22(18)35)24(25(32)17-7-8-17)19-5-3-4-6-20(19)27/h3-6,9,17,21-22,24,35H,2,7-8,10-16H2,1H3,(H,33,34)/b18-9-
• InChIKey: JWBUFDITJPOBDR-NVMNQCDNSA-N
• XLogP: 2.78
• TPSA: 81.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?

The IUPAC name of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid (CID 87661897) is 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid.

What is the SMILES notation for 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?

The canonical SMILES for 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid is CCC(C(=O)O)N1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1.

What is the InChIKey of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?

The InChIKey is JWBUFDITJPOBDR-NVMNQCDNSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-2-21(26(33)34)29-14-13-28(23(31)16-29)11-9-18-15-30(12-10-22(18)35)24(25(32)17-7-8-17)19-5-3-4-6-20(19)27/h3-6,9,17,21-22,24,35H,2,7-8,10-16H2,1H3,(H,33,34)/b18-9-.

What are the key properties of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?

2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid has a molecular weight of 503.64 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 87661897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).