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

C27H33Cl2FN2O5S — CID 58573171

IUPAC2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CN(C)S(=O)(=O)CC)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2FN2O5S/c1-5-22(16-31(4)38(36,37)6-2)32-25(17-7-9-19(28)10-8-17)23(18-11-20(29)13-21(30)12-18)14-27(3,26(32)35)15-24(33)34/h7-13,22-23,25H,5-6,14-16H2,1-4H3,(H,33,34)/t22-,23+,25+,27+/m0/s1
InChIKeyLTUHSZJIRQEHAV-CXQACEEJSA-N
MW587.54 g/mol
LogP5.73
Rot. Bonds10

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

2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573171) has the molecular formula C27H33Cl2FN2O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID58573171
Molecular FormulaC27H33Cl2FN2O5S
Molecular Weight587.54 g/mol
Exact Mass586.15
IUPAC Name2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CN(C)S(=O)(=O)CC)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2FN2O5S/c1-5-22(16-31(4)38(36,37)6-2)32-25(17-7-9-19(28)10-8-17)23(18-11-20(29)13-21(30)12-18)14-27(3,26(32)35)15-24(33)34/h7-13,22-23,25H,5-6,14-16H2,1-4H3,(H,33,34)/t22-,23+,25+,27+/m0/s1
InChIKeyLTUHSZJIRQEHAV-CXQACEEJSA-N
XLogP5.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573171) is 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CN(C)S(=O)(=O)CC)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is LTUHSZJIRQEHAV-CXQACEEJSA-N. The full InChI is InChI=1S/C27H33Cl2FN2O5S/c1-5-22(16-31(4)38(36,37)6-2)32-25(17-7-9-19(28)10-8-17)23(18-11-20(29)13-21(30)12-18)14-27(3,26(32)35)15-24(33)34/h7-13,22-23,25H,5-6,14-16H2,1-4H3,(H,33,34)/t22-,23+,25+,27+/m0/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 587.54 g/mol, XLogP of 5.73, 10 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-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).