2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

C28H34Cl2N2O4 — CID 166058864

About 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 166058864) has the molecular formula C28H34Cl2N2O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 166058864
• Molecular Formula: C28H34Cl2N2O4
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(C(=O)NC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H34Cl2N2O4/c1-6-22(25(35)31-27(2,3)4)32-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(32)36)16-23(33)34/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,31,35)(H,33,34)/t21?,22?,24-,28-/m1/s1
• InChIKey: QWLFXRGZTYOFAC-YDCHPJEPSA-N
• XLogP: 6.22
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 166058864) is 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(C(=O)NC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is QWLFXRGZTYOFAC-YDCHPJEPSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4/c1-6-22(25(35)31-27(2,3)4)32-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(32)36)16-23(33)34/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,31,35)(H,33,34)/t21?,22?,24-,28-/m1/s1.

What are the key properties of 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 533.50 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 166058864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).