[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate

C54H56Cl4N4O6 — CID 123465572

IUPAC[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate
SMILESCCNC(=O)C(CC)N1C(=O)C(CC(=O)OC(=O)CC2CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CC)CCc3ccccn3)C2=O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C54H56Cl4N4O6/c1-4-44(25-24-43-15-7-8-26-60-43)61-50(33-16-20-39(55)21-17-33)45(35-11-9-13-41(57)27-35)29-37(53(61)66)31-48(63)68-49(64)32-38-30-46(36-12-10-14-42(58)28-36)51(34-18-22-40(56)23-19-34)62(54(38)67)47(5-2)52(65)59-6-3/h7-23,26-28,37-38,44-47,50-51H,4-6,24-25,29-32H2,1-3H3,(H,59,65)
InChIKeyZPSNKKHDDMVQSR-UHFFFAOYSA-N
MW998.88 g/mol
LogP11.92
Rot. Bonds17

About [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate

[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate (PubChem CID 123465572) has the molecular formula C54H56Cl4N4O6 and a molecular weight of 998.88 g/mol. Its IUPAC name is [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate.

Molecular Properties

Compound Name[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate
PubChem CID123465572
Molecular FormulaC54H56Cl4N4O6
Molecular Weight998.88 g/mol
Exact Mass996.30
IUPAC Name[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate
SMILESCCNC(=O)C(CC)N1C(=O)C(CC(=O)OC(=O)CC2CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CC)CCc3ccccn3)C2=O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C54H56Cl4N4O6/c1-4-44(25-24-43-15-7-8-26-60-43)61-50(33-16-20-39(55)21-17-33)45(35-11-9-13-41(57)27-35)29-37(53(61)66)31-48(63)68-49(64)32-38-30-46(36-12-10-14-42(58)28-36)51(34-18-22-40(56)23-19-34)62(54(38)67)47(5-2)52(65)59-6-3/h7-23,26-28,37-38,44-47,50-51H,4-6,24-25,29-32H2,1-3H3,(H,59,65)
InChIKeyZPSNKKHDDMVQSR-UHFFFAOYSA-N
XLogP11.92
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.88
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetate
CID 138641341
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
CID 159117113
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573250
ethyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 86660716
CID 163524299
CID 163524299
methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
CID 76834658
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 147865191
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 58573811
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid
CID 102456658

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate?
The IUPAC name of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate (CID 123465572) is [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate.
What is the SMILES notation for [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate?
The canonical SMILES for [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate is CCNC(=O)C(CC)N1C(=O)C(CC(=O)OC(=O)CC2CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CC)CCc3ccccn3)C2=O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate?
The InChIKey is ZPSNKKHDDMVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56Cl4N4O6/c1-4-44(25-24-43-15-7-8-26-60-43)61-50(33-16-20-39(55)21-17-33)45(35-11-9-13-41(57)27-35)29-37(53(61)66)31-48(63)68-49(64)32-38-30-46(36-12-10-14-42(58)28-36)51(34-18-22-40(56)23-19-34)62(54(38)67)47(5-2)52(65)59-6-3/h7-23,26-28,37-38,44-47,50-51H,4-6,24-25,29-32H2,1-3H3,(H,59,65).
What are the key properties of [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate?
[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate has a molecular weight of 998.88 g/mol, XLogP of 11.92, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(ethylamino)-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-(1-pyridin-2-ylpentan-3-yl)piperidin-3-yl]acetate is sourced from PubChem (CID 123465572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).