3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride

C27H36Cl2FN3O5S — CID 158171223

About 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride

3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride (PubChem CID 158171223) has the molecular formula C27H36Cl2FN3O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
• PubChem CID: 158171223
• Molecular Formula: C27H36Cl2FN3O5S
• Molecular Weight: 604.57 g/mol
• Exact Mass: 603.17
• IUPAC Name: 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
• SMILES: CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\CN1CCN(CCC(=O)O)C(=O)C1.Cl.Cl
• InChI: InChI=1S/C27H34FN3O5S.2ClH/c1-18(32)37-23-9-12-31(26(27(36)19-6-7-19)21-4-2-3-5-22(21)28)16-20(23)8-11-29-14-15-30(24(33)17-29)13-10-25(34)35;;/h2-5,8,19,23,26H,6-7,9-17H2,1H3,(H,34,35);2*1H/b20-8+
• InChIKey: QTVIQFMFZDKVEP-SQSPUQIPSA-N
• XLogP: 3.59
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride?

The IUPAC name of 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride (CID 158171223) is 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride.

What is the SMILES notation for 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride?

The canonical SMILES for 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\CN1CCN(CCC(=O)O)C(=O)C1.Cl.Cl.

What is the InChIKey of 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride?

The InChIKey is QTVIQFMFZDKVEP-SQSPUQIPSA-N. The full InChI is InChI=1S/C27H34FN3O5S.2ClH/c1-18(32)37-23-9-12-31(26(27(36)19-6-7-19)21-4-2-3-5-22(21)28)16-20(23)8-11-29-14-15-30(24(33)17-29)13-10-25(34)35;;/h2-5,8,19,23,26H,6-7,9-17H2,1H3,(H,34,35);2*1H/b20-8+;;.

What are the key properties of 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride?

3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride has a molecular weight of 604.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 158171223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).