2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C33H33Cl2N3O5S — CID 123515049

About 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 123515049) has the molecular formula C33H33Cl2N3O5S and a molecular weight of 654.62 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 123515049
• Molecular Formula: C33H33Cl2N3O5S
• Molecular Weight: 654.62 g/mol
• Exact Mass: 653.15
• IUPAC Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: [C-]#[N+]c1ccccc1N(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C33H33Cl2N3O5S/c1-33(19-30(39)40)18-26(23-7-6-8-25(35)17-23)31(22-13-15-24(34)16-14-22)38(32(33)41)29(21-11-12-21)20-37(44(3,42)43)28-10-5-4-9-27(28)36-2/h4-10,13-17,21,26,29,31H,11-12,18-20H2,1,3H3,(H,39,40)/t26?,29-,31-,33-/m1/s1
• InChIKey: QOAQLKTWNCTKNW-BUHOJAQISA-N
• XLogP: 7.33
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 123515049) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is [C-]#[N+]c1ccccc1N(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(C)(=O)=O.

What is the InChIKey of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is QOAQLKTWNCTKNW-BUHOJAQISA-N. The full InChI is InChI=1S/C33H33Cl2N3O5S/c1-33(19-30(39)40)18-26(23-7-6-8-25(35)17-23)31(22-13-15-24(34)16-14-22)38(32(33)41)29(21-11-12-21)20-37(44(3,42)43)28-10-5-4-9-27(28)36-2/h4-10,13-17,21,26,29,31H,11-12,18-20H2,1,3H3,(H,39,40)/t26?,29-,31-,33-/m1/s1.

What are the key properties of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 654.62 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 123515049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).