2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C28H34Cl2N2O6S — CID 174684609

IUPAC2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CNCOS(=O)(=O)C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O6S/c1-3-22(16-31-17-38-39(36,37)23-11-12-23)32-26(18-7-9-20(29)10-8-18)24(19-5-4-6-21(30)13-19)14-28(2,27(32)35)15-25(33)34/h4-10,13,22-24,26,31H,3,11-12,14-17H2,1-2H3,(H,33,34)
InChIKeyDGTGZBRTFOXZBT-UHFFFAOYSA-N
MW597.56 g/mol
LogP5.37
Rot. Bonds12

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174684609) has the molecular formula C28H34Cl2N2O6S and a molecular weight of 597.56 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID174684609
Molecular FormulaC28H34Cl2N2O6S
Molecular Weight597.56 g/mol
Exact Mass596.15
IUPAC Name2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CNCOS(=O)(=O)C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O6S/c1-3-22(16-31-17-38-39(36,37)23-11-12-23)32-26(18-7-9-20(29)10-8-18)24(19-5-4-6-21(30)13-19)14-28(2,27(32)35)15-25(33)34/h4-10,13,22-24,26,31H,3,11-12,14-17H2,1-2H3,(H,33,34)
InChIKeyDGTGZBRTFOXZBT-UHFFFAOYSA-N
XLogP5.37
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412004
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-(propan-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid
CID 70644704
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67999779
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67999801
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412095
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-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174193058
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 149376462
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999239
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 174192862
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate
CID 77394540

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 174684609) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(CNCOS(=O)(=O)C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is DGTGZBRTFOXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O6S/c1-3-22(16-31-17-38-39(36,37)23-11-12-23)32-26(18-7-9-20(29)10-8-18)24(19-5-4-6-21(30)13-19)14-28(2,27(32)35)15-25(33)34/h4-10,13,22-24,26,31H,3,11-12,14-17H2,1-2H3,(H,33,34).
What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 597.56 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174684609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).