2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C27H34Cl2N2O5S — CID 89481361

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481361) has the molecular formula C27H34Cl2N2O5S and a molecular weight of 569.55 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481361
• Molecular Formula: C27H34Cl2N2O5S
• Molecular Weight: 569.55 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCS(=O)(=O)N(C)C(c1ccc(Cl)cc1)C(C)C(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C27H34Cl2N2O5S/c1-5-37(35,36)31(4)26(18-9-11-21(28)12-10-18)17(3)16(2)25-23(19-7-6-8-22(29)13-19)14-20(15-24(32)33)27(34)30-25/h6-13,16-17,20,23,25-26H,5,14-15H2,1-4H3,(H,30,34)(H,32,33)/t16?,17?,20-,23-,25+,26?/m1/s1
• InChIKey: GGSHKFZGDWYLDR-UTTXMYLOSA-N
• XLogP: 5.35
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 89481361) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CCS(=O)(=O)N(C)C(c1ccc(Cl)cc1)C(C)C(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)C[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is GGSHKFZGDWYLDR-UTTXMYLOSA-N. The full InChI is InChI=1S/C27H34Cl2N2O5S/c1-5-37(35,36)31(4)26(18-9-11-21(28)12-10-18)17(3)16(2)25-23(19-7-6-8-22(29)13-19)14-20(15-24(32)33)27(34)30-25/h6-13,16-17,20,23,25-26H,5,14-15H2,1-4H3,(H,30,34)(H,32,33)/t16?,17?,20-,23-,25+,26?/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 569.55 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 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-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).