2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C26H27Cl2NO4 — CID 118422603

IUPAC2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC(=O)[C@H](C1CC1)N1C(=O)C(C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO4/c1-15(30)23(16-6-7-16)29-24(17-8-10-19(27)11-9-17)21(18-4-3-5-20(28)12-18)13-26(2,25(29)33)14-22(31)32/h3-5,8-12,16,21,23-24H,6-7,13-14H2,1-2H3,(H,31,32)/t21-,23-,24-,26?/m1/s1
InChIKeyBXCVGSXMLDKLPL-OCIBWFQJSA-N
MW488.41 g/mol
LogP5.90
Rot. Bonds7

About 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 118422603) has the molecular formula C26H27Cl2NO4 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID118422603
Molecular FormulaC26H27Cl2NO4
Molecular Weight488.41 g/mol
Exact Mass487.13
IUPAC Name2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC(=O)[C@H](C1CC1)N1C(=O)C(C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO4/c1-15(30)23(16-6-7-16)29-24(17-8-10-19(27)11-9-17)21(18-4-3-5-20(28)12-18)13-26(2,25(29)33)14-22(31)32/h3-5,8-12,16,21,23-24H,6-7,13-14H2,1-2H3,(H,31,32)/t21-,23-,24-,26?/m1/s1
InChIKeyBXCVGSXMLDKLPL-OCIBWFQJSA-N
XLogP5.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid
CID 163757865
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 70644566
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573393
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481624
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998658
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-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999820
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,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,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422580

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 118422603) is 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC(=O)[C@H](C1CC1)N1C(=O)C(C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is BXCVGSXMLDKLPL-OCIBWFQJSA-N. The full InChI is InChI=1S/C26H27Cl2NO4/c1-15(30)23(16-6-7-16)29-24(17-8-10-19(27)11-9-17)21(18-4-3-5-20(28)12-18)13-26(2,25(29)33)14-22(31)32/h3-5,8-12,16,21,23-24H,6-7,13-14H2,1-2H3,(H,31,32)/t21-,23-,24-,26?/m1/s1.
What are the key properties of 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 488.41 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 118422603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).