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

C27H30ClNO4 — CID 163757865

IUPAC2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid
SMILESCC(=O)[C@H](C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(C)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClNO4/c1-16-5-4-6-20(13-16)22-14-27(3,15-23(31)32)26(33)29(24(17(2)30)18-7-8-18)25(22)19-9-11-21(28)12-10-19/h4-6,9-13,18,22,24-25H,7-8,14-15H2,1-3H3,(H,31,32)/t22?,24-,25-,27?/m1/s1
InChIKeyLVQLUNKAYZQHRS-KWNRWNTKSA-N
MW467.99 g/mol
LogP5.55
Rot. Bonds7

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

2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 163757865) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid
PubChem CID163757865
Molecular FormulaC27H30ClNO4
Molecular Weight467.99 g/mol
Exact Mass467.19
IUPAC Name2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid
SMILESCC(=O)[C@H](C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(C)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClNO4/c1-16-5-4-6-20(13-16)22-14-27(3,15-23(31)32)26(33)29(24(17(2)30)18-7-8-18)25(22)19-9-11-21(28)12-10-19/h4-6,9-13,18,22,24-25H,7-8,14-15H2,1-3H3,(H,31,32)/t22?,24-,25-,27?/m1/s1
InChIKeyLVQLUNKAYZQHRS-KWNRWNTKSA-N
XLogP5.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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)-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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid (CID 163757865) is 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid is CC(=O)[C@H](C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(C)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is LVQLUNKAYZQHRS-KWNRWNTKSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-16-5-4-6-20(13-16)22-14-27(3,15-23(31)32)26(33)29(24(17(2)30)18-7-8-18)25(22)19-9-11-21(28)12-10-19/h4-6,9-13,18,22,24-25H,7-8,14-15H2,1-3H3,(H,31,32)/t22?,24-,25-,27?/m1/s1.
What are the key properties of 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid?
2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 467.99 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-5-(3-methylphenyl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 163757865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).