[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate

C62H58Cl6N2O9S2 — CID 123824026

IUPAC[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCC1(CC(=O)OC(=O)CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CS(=O)(=O)c3ccccc3Cl)C3CC3)C2=O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)c2ccc(Cl)cc2)C2CC2)C1=O
InChIInChI=1S/C62H58Cl6N2O9S2/c1-61(31-49(41-7-5-9-46(66)29-41)57(39-17-21-43(63)22-18-39)69(59(61)73)52(37-13-14-37)35-80(75,76)48-27-25-45(65)26-28-48)33-55(71)79-56(72)34-62(2)32-50(42-8-6-10-47(67)30-42)58(40-19-23-44(64)24-20-40)70(60(62)74)53(38-15-16-38)36-81(77,78)54-12-4-3-11-51(54)68/h3-12,17-30,37-38,49-50,52-53,57-58H,13-16,31-36H2,1-2H3
InChIKeyQFYNAWZXOWDRIT-UHFFFAOYSA-N
MW1252.00 g/mol
LogP14.79
Rot. Bonds18

About [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate

[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate (PubChem CID 123824026) has the molecular formula C62H58Cl6N2O9S2 and a molecular weight of 1252.00 g/mol. Its IUPAC name is [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Name[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
PubChem CID123824026
Molecular FormulaC62H58Cl6N2O9S2
Molecular Weight1252.00 g/mol
Exact Mass1248.17
IUPAC Name[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCC1(CC(=O)OC(=O)CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CS(=O)(=O)c3ccccc3Cl)C3CC3)C2=O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)c2ccc(Cl)cc2)C2CC2)C1=O
InChIInChI=1S/C62H58Cl6N2O9S2/c1-61(31-49(41-7-5-9-46(66)29-41)57(39-17-21-43(63)22-18-39)69(59(61)73)52(37-13-14-37)35-80(75,76)48-27-25-45(65)26-28-48)33-55(71)79-56(72)34-62(2)32-50(42-8-6-10-47(67)30-42)58(40-19-23-44(64)24-20-40)70(60(62)74)53(38-15-16-38)36-81(77,78)54-12-4-3-11-51(54)68/h3-12,17-30,37-38,49-50,52-53,57-58H,13-16,31-36H2,1-2H3
InChIKeyQFYNAWZXOWDRIT-UHFFFAOYSA-N
XLogP14.79
TPSA152.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.00
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate with MolForge

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Related Compounds

2-[(3R,6S)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 174192914
2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999820
2-[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfamoyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573543
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-cyclopropylsulfonylethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 175119977
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999048
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-cyclobutylsulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 169323211
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709127
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 129153711
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(ethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 170188538
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 129153890
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999119
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
The IUPAC name of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate (CID 123824026) is [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate is CC1(CC(=O)OC(=O)CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CS(=O)(=O)c3ccccc3Cl)C3CC3)C2=O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)c2ccc(Cl)cc2)C2CC2)C1=O.
What is the InChIKey of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
The InChIKey is QFYNAWZXOWDRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58Cl6N2O9S2/c1-61(31-49(41-7-5-9-46(66)29-41)57(39-17-21-43(63)22-18-39)69(59(61)73)52(37-13-14-37)35-80(75,76)48-27-25-45(65)26-28-48)33-55(71)79-56(72)34-62(2)32-50(42-8-6-10-47(67)30-42)58(40-19-23-44(64)24-20-40)70(60(62)74)53(38-15-16-38)36-81(77,78)54-12-4-3-11-51(54)68/h3-12,17-30,37-38,49-50,52-53,57-58H,13-16,31-36H2,1-2H3.
What are the key properties of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate has a molecular weight of 1252.00 g/mol, XLogP of 14.79, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 123824026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).