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

C27H36Cl2FN3O5S — CID 87661952

IUPAC2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/CN1CCN(C(C)C(=O)O)C(=O)C1.Cl.Cl
InChIInChI=1S/C27H34FN3O5S.2ClH/c1-17(27(35)36)31-14-13-29(16-24(31)33)11-9-20-15-30(12-10-23(20)37-18(2)32)25(26(34)19-7-8-19)21-5-3-4-6-22(21)28;;/h3-6,9,17,19,23,25H,7-8,10-16H2,1-2H3,(H,35,36);2*1H/b20-9-;;
InChIKeyRMLVXBWHXNVNOA-DPCMBIKASA-N
MW604.57 g/mol
LogP3.59
Rot. Bonds9

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

2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride (PubChem CID 87661952) has the molecular formula C27H36Cl2FN3O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is 2-[4-[(2Z)-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 Name2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
PubChem CID87661952
Molecular FormulaC27H36Cl2FN3O5S
Molecular Weight604.57 g/mol
Exact Mass603.17
IUPAC Name2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/CN1CCN(C(C)C(=O)O)C(=O)C1.Cl.Cl
InChIInChI=1S/C27H34FN3O5S.2ClH/c1-17(27(35)36)31-14-13-29(16-24(31)33)11-9-20-15-30(12-10-23(20)37-18(2)32)25(26(34)19-7-8-19)21-5-3-4-6-22(21)28;;/h3-6,9,17,19,23,25H,7-8,10-16H2,1-2H3,(H,35,36);2*1H/b20-9-;;
InChIKeyRMLVXBWHXNVNOA-DPCMBIKASA-N
XLogP3.59
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2Z)-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 2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride (CID 87661952) is 2-[4-[(2Z)-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 2-[4-[(2Z)-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 2-[4-[(2Z)-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(C(C)C(=O)O)C(=O)C1.Cl.Cl.
What is the InChIKey of 2-[4-[(2Z)-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 RMLVXBWHXNVNOA-DPCMBIKASA-N. The full InChI is InChI=1S/C27H34FN3O5S.2ClH/c1-17(27(35)36)31-14-13-29(16-24(31)33)11-9-20-15-30(12-10-23(20)37-18(2)32)25(26(34)19-7-8-19)21-5-3-4-6-22(21)28;;/h3-6,9,17,19,23,25H,7-8,10-16H2,1-2H3,(H,35,36);2*1H/b20-9-;;.
What are the key properties of 2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride?
2-[4-[(2Z)-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, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2Z)-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 87661952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).