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

C30H36Cl2F2N2O5S — CID 118709136

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC(C)(C)[C@@H](CS(=O)(=O)N1CCC(F)(F)C1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H36Cl2F2N2O5S/c1-28(2,3)24(17-42(40,41)35-13-12-30(33,34)18-35)36-26(19-8-10-21(31)11-9-19)23(20-6-5-7-22(32)14-20)15-29(4,27(36)39)16-25(37)38/h5-11,14,23-24,26H,12-13,15-18H2,1-4H3,(H,37,38)/t23-,24-,26-,29-/m1/s1
InChIKeyBOBIFKIKBCVKCZ-HIJQLYNKSA-N
MW645.60 g/mol
LogP6.62
Rot. Bonds8

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 118709136) has the molecular formula C30H36Cl2F2N2O5S and a molecular weight of 645.60 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-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-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID118709136
Molecular FormulaC30H36Cl2F2N2O5S
Molecular Weight645.60 g/mol
Exact Mass644.17
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC(C)(C)[C@@H](CS(=O)(=O)N1CCC(F)(F)C1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H36Cl2F2N2O5S/c1-28(2,3)24(17-42(40,41)35-13-12-30(33,34)18-35)36-26(19-8-10-21(31)11-9-19)23(20-6-5-7-22(32)14-20)15-29(4,27(36)39)16-25(37)38/h5-11,14,23-24,26H,12-13,15-18H2,1-4H3,(H,37,38)/t23-,24-,26-,29-/m1/s1
InChIKeyBOBIFKIKBCVKCZ-HIJQLYNKSA-N
XLogP6.62
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid with MolForge

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Related Compounds

Navtemadlin
CID 58573469
{(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1s)-1-Cyclopropyl-2-(Pyrrolidin-1-Ylsulfonyl)ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}acetic Acid
CID 67999919
[(3r,5r,6s)-1-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]acetic Acid
CID 68000593
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573149
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylsulfonylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573255
2-[(3R,5R,6S)-1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573438
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)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 58573595
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573621
2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573852
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-methylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573858
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573904

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-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-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 118709136) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-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-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-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-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC(C)(C)[C@@H](CS(=O)(=O)N1CCC(F)(F)C1)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-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is BOBIFKIKBCVKCZ-HIJQLYNKSA-N. The full InChI is InChI=1S/C30H36Cl2F2N2O5S/c1-28(2,3)24(17-42(40,41)35-13-12-30(33,34)18-35)36-26(19-8-10-21(31)11-9-19)23(20-6-5-7-22(32)14-20)15-29(4,27(36)39)16-25(37)38/h5-11,14,23-24,26H,12-13,15-18H2,1-4H3,(H,37,38)/t23-,24-,26-,29-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 645.60 g/mol, XLogP of 6.62, 8 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)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 118709136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).