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

C25H30Cl2N2O5S — CID 67998895

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CNS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30Cl2N2O5S/c1-4-20(15-28-35(3,33)34)29-23(16-8-10-18(26)11-9-16)21(17-6-5-7-19(27)12-17)13-25(2,24(29)32)14-22(30)31/h5-12,20-21,23,28H,4,13-15H2,1-3H3,(H,30,31)/t20-,21+,23+,25+/m0/s1
InChIKeyXITAAXSCXPXQMN-KWLZBDKBSA-N
MW541.50 g/mol
LogP4.86
Rot. Bonds9

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998895) has the molecular formula C25H30Cl2N2O5S and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID67998895
Molecular FormulaC25H30Cl2N2O5S
Molecular Weight541.50 g/mol
Exact Mass540.13
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CNS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30Cl2N2O5S/c1-4-20(15-28-35(3,33)34)29-23(16-8-10-18(26)11-9-16)21(17-6-5-7-19(27)12-17)13-25(2,24(29)32)14-22(30)31/h5-12,20-21,23,28H,4,13-15H2,1-3H3,(H,30,31)/t20-,21+,23+,25+/m0/s1
InChIKeyXITAAXSCXPXQMN-KWLZBDKBSA-N
XLogP4.86
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
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)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67998895) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CNS(C)(=O)=O)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)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is XITAAXSCXPXQMN-KWLZBDKBSA-N. The full InChI is InChI=1S/C25H30Cl2N2O5S/c1-4-20(15-28-35(3,33)34)29-23(16-8-10-18(26)11-9-16)21(17-6-5-7-19(27)12-17)13-25(2,24(29)32)14-22(30)31/h5-12,20-21,23,28H,4,13-15H2,1-3H3,(H,30,31)/t20-,21+,23+,25+/m0/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 541.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 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)-1-[(2S)-1-(methanesulfonamido)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).