4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid

C37H44Cl2N4O7S — CID 166930382

About 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid

4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid (PubChem CID 166930382) has the molecular formula C37H44Cl2N4O7S and a molecular weight of 759.75 g/mol. Its IUPAC name is 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid
• PubChem CID: 166930382
• Molecular Formula: C37H44Cl2N4O7S
• Molecular Weight: 759.75 g/mol
• Exact Mass: 758.23
• IUPAC Name: 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CS(=O)(=NC(N)=O)C(C)C)C(C)C)C1=O
• InChI: InChI=1S/C37H44Cl2N4O7S/c1-21(2)30(20-51(49,22(3)4)42-36(40)48)43-33(23-10-13-26(38)14-11-23)28(24-8-7-9-27(39)16-24)18-37(5,35(43)47)19-32(44)41-29-15-12-25(34(45)46)17-31(29)50-6/h7-17,21-22,28,30,33H,18-20H2,1-6H3,(H2,40,48)(H,41,44)(H,45,46)/t28-,30?,33-,37-,51?/m1/s1
• InChIKey: ZQBKNAXYESPOLB-VYDHPBASSA-N
• XLogP: 7.77
• TPSA: 168.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.75
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid (CID 166930382) is 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CS(=O)(=NC(N)=O)C(C)C)C(C)C)C1=O.

What is the InChIKey of 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid?

The InChIKey is ZQBKNAXYESPOLB-VYDHPBASSA-N. The full InChI is InChI=1S/C37H44Cl2N4O7S/c1-21(2)30(20-51(49,22(3)4)42-36(40)48)43-33(23-10-13-26(38)14-11-23)28(24-8-7-9-27(39)16-24)18-37(5,35(43)47)19-32(44)41-29-15-12-25(34(45)46)17-31(29)50-6/h7-17,21-22,28,30,33H,18-20H2,1-6H3,(H2,40,48)(H,41,44)(H,45,46)/t28-,30?,33-,37-,51?/m1/s1.

What are the key properties of 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid?

4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid has a molecular weight of 759.75 g/mol, XLogP of 7.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 166930382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).