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

C27H30Cl2N2O5 — CID 89482256

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid
SMILESC[C@@H](CCN1CCOC1=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H30Cl2N2O5/c1-17(10-11-30-12-13-36-26(30)35)31-24(18-6-8-20(28)9-7-18)22(19-4-3-5-21(29)14-19)15-27(2,25(31)34)16-23(32)33/h3-9,14,17,22,24H,10-13,15-16H2,1-2H3,(H,32,33)/t17-,22+,24+,27+/m0/s1
InChIKeyMEZAGCXUOSIDGD-RRUUKPGGSA-N
MW533.45 g/mol
LogP5.76
Rot. Bonds8

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid (PubChem CID 89482256) has the molecular formula C27H30Cl2N2O5 and a molecular weight of 533.45 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid
PubChem CID89482256
Molecular FormulaC27H30Cl2N2O5
Molecular Weight533.45 g/mol
Exact Mass532.15
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid
SMILESC[C@@H](CCN1CCOC1=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H30Cl2N2O5/c1-17(10-11-30-12-13-36-26(30)35)31-24(18-6-8-20(28)9-7-18)22(19-4-3-5-21(29)14-19)15-27(2,25(31)34)16-23(32)33/h3-9,14,17,22,24H,10-13,15-16H2,1-2H3,(H,32,33)/t17-,22+,24+,27+/m0/s1
InChIKeyMEZAGCXUOSIDGD-RRUUKPGGSA-N
XLogP5.76
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-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-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid (CID 89482256) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid is C[C@@H](CCN1CCOC1=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)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid?
The InChIKey is MEZAGCXUOSIDGD-RRUUKPGGSA-N. The full InChI is InChI=1S/C27H30Cl2N2O5/c1-17(10-11-30-12-13-36-26(30)35)31-24(18-6-8-20(28)9-7-18)22(19-4-3-5-21(29)14-19)15-27(2,25(31)34)16-23(32)33/h3-9,14,17,22,24H,10-13,15-16H2,1-2H3,(H,32,33)/t17-,22+,24+,27+/m0/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid has a molecular weight of 533.45 g/mol, XLogP of 5.76, 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)-3-methyl-2-oxo-1-[(2S)-4-(2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 89482256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).