4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid

C42H51Cl2N3O7S — CID 163754847

About 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid

4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid (PubChem CID 163754847) has the molecular formula C42H51Cl2N3O7S and a molecular weight of 812.86 g/mol. Its IUPAC name is 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid
• PubChem CID: 163754847
• Molecular Formula: C42H51Cl2N3O7S
• Molecular Weight: 812.86 g/mol
• Exact Mass: 811.28
• IUPAC Name: 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid
• SMILES: COc1cc(CC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=NC(=O)N3CCCC3)C(C)C)C(C)C)C2=O)ccc1C(=O)O
• InChI: InChI=1S/C42H51Cl2N3O7S/c1-26(2)36(25-55(53,27(3)4)45-41(52)46-18-7-8-19-46)47-38(29-13-15-31(43)16-14-29)35(30-10-9-11-32(44)22-30)24-42(5,40(47)51)23-33(48)20-28-12-17-34(39(49)50)37(21-28)54-6/h9-17,21-22,26-27,35-36,38H,7-8,18-20,23-25H2,1-6H3,(H,49,50)/t35-,36-,38-,42+,55?/m1/s1
• InChIKey: LTDVTUGWQYTETQ-YTHMSTPSSA-N
• XLogP: 9.08
• TPSA: 133.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.86
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid?

The IUPAC name of 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid (CID 163754847) is 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid is COc1cc(CC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=NC(=O)N3CCCC3)C(C)C)C(C)C)C2=O)ccc1C(=O)O.

What is the InChIKey of 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid?

The InChIKey is LTDVTUGWQYTETQ-YTHMSTPSSA-N. The full InChI is InChI=1S/C42H51Cl2N3O7S/c1-26(2)36(25-55(53,27(3)4)45-41(52)46-18-7-8-19-46)47-38(29-13-15-31(43)16-14-29)35(30-10-9-11-32(44)22-30)24-42(5,40(47)51)23-33(48)20-28-12-17-34(39(49)50)37(21-28)54-6/h9-17,21-22,26-27,35-36,38H,7-8,18-20,23-25H2,1-6H3,(H,49,50)/t35-,36-,38-,42+,55?/m1/s1.

What are the key properties of 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid?

4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid has a molecular weight of 812.86 g/mol, XLogP of 9.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid is sourced from PubChem (CID 163754847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).