2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C27H33Cl2NO5 — CID 147865191

IUPAC2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(COCC(C)(C)O)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2NO5/c1-4-22(15-35-16-27(2,3)34)30-25(17-8-10-20(28)11-9-17)23(18-6-5-7-21(29)12-18)13-19(26(30)33)14-24(31)32/h5-12,19,22-23,25,34H,4,13-16H2,1-3H3,(H,31,32)/t19-,22?,23+,25?/m0/s1
InChIKeyHXMZKAQCYSAEMJ-ZMJXPABLSA-N
MW522.47 g/mol
LogP5.71
Rot. Bonds10

About 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 147865191) has the molecular formula C27H33Cl2NO5 and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID147865191
Molecular FormulaC27H33Cl2NO5
Molecular Weight522.47 g/mol
Exact Mass521.17
IUPAC Name2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(COCC(C)(C)O)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2NO5/c1-4-22(15-35-16-27(2,3)34)30-25(17-8-10-20(28)11-9-17)23(18-6-5-7-21(29)12-18)13-19(26(30)33)14-24(31)32/h5-12,19,22-23,25,34H,4,13-16H2,1-3H3,(H,31,32)/t19-,22?,23+,25?/m0/s1
InChIKeyHXMZKAQCYSAEMJ-ZMJXPABLSA-N
XLogP5.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
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-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite
CID 175279149
CID 163524299
CID 163524299
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
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694
(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
CID 174193399
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573741
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CCC(COCC(C)(C)O)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is HXMZKAQCYSAEMJ-ZMJXPABLSA-N. The full InChI is InChI=1S/C27H33Cl2NO5/c1-4-22(15-35-16-27(2,3)34)30-25(17-8-10-20(28)11-9-17)23(18-6-5-7-21(29)12-18)13-19(26(30)33)14-24(31)32/h5-12,19,22-23,25,34H,4,13-16H2,1-3H3,(H,31,32)/t19-,22?,23+,25?/m0/s1.
What are the key properties of 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 522.47 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 147865191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).