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

C28H33Cl2NO5 — CID 56591154

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H33Cl2NO5/c1-6-22(25(34)36-27(2,3)4)31-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(31)35)16-23(32)33/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,32,33)/t21-,22+,24-,28-/m1/s1
InChIKeyBTIJKFCQUAULPU-YEPCPMPXSA-N
MW534.48 g/mol
LogP6.65
Rot. Bonds7

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 56591154) has the molecular formula C28H33Cl2NO5 and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID56591154
Molecular FormulaC28H33Cl2NO5
Molecular Weight534.48 g/mol
Exact Mass533.17
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H33Cl2NO5/c1-6-22(25(34)36-27(2,3)4)31-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(31)35)16-23(32)33/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,32,33)/t21-,22+,24-,28-/m1/s1
InChIKeyBTIJKFCQUAULPU-YEPCPMPXSA-N
XLogP6.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 56591154) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is BTIJKFCQUAULPU-YEPCPMPXSA-N. The full InChI is InChI=1S/C28H33Cl2NO5/c1-6-22(25(34)36-27(2,3)4)31-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(31)35)16-23(32)33/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,32,33)/t21-,22+,24-,28-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 534.48 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 56591154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).