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

C29H34Cl2N2O5 — CID 67999180

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999180) has the molecular formula C29H34Cl2N2O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999180
• Molecular Formula: C29H34Cl2N2O5
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.18
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(CN1CC(C)(C)OC1=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H34Cl2N2O5/c1-5-22(16-32-17-28(2,3)38-27(32)37)33-25(18-9-11-20(30)12-10-18)23(19-7-6-8-21(31)13-19)14-29(4,26(33)36)15-24(34)35/h6-13,22-23,25H,5,14-17H2,1-4H3,(H,34,35)/t22?,23-,25-,29-/m1/s1
• InChIKey: WKUDRGUJRNXDQX-UKCCZXSNSA-N
• XLogP: 6.54
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)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-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999180) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)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-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)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-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(CN1CC(C)(C)OC1=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-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is WKUDRGUJRNXDQX-UKCCZXSNSA-N. The full InChI is InChI=1S/C29H34Cl2N2O5/c1-5-22(16-32-17-28(2,3)38-27(32)37)33-25(18-9-11-20(30)12-10-18)23(19-7-6-8-21(31)13-19)14-29(4,26(33)36)15-24(34)35/h6-13,22-23,25H,5,14-17H2,1-4H3,(H,34,35)/t22?,23-,25-,29-/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 561.51 g/mol, XLogP of 6.54, 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-[1-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).