2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C27H33Cl2NO5S — CID 89481508

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481508) has the molecular formula C27H33Cl2NO5S and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481508
• Molecular Formula: C27H33Cl2NO5S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC(C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)C(C)C)[C@@H]1NC(=O)[C@](C)(CC(=O)O)C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C27H33Cl2NO5S/c1-16(2)36(34,35)23(18-8-10-20(28)11-9-18)12-17(3)25-22(19-6-5-7-21(29)13-19)14-27(4,15-24(31)32)26(33)30-25/h5-11,13,16-17,22-23,25H,12,14-15H2,1-4H3,(H,30,33)(H,31,32)/t17?,22-,23+,25+,27+/m1/s1
• InChIKey: QGAPKGPPOOLKOP-ASOZMSPCSA-N
• XLogP: 6.04
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89481508) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

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

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

The InChIKey is QGAPKGPPOOLKOP-ASOZMSPCSA-N. The full InChI is InChI=1S/C27H33Cl2NO5S/c1-16(2)36(34,35)23(18-8-10-20(28)11-9-18)12-17(3)25-22(19-6-5-7-21(29)13-19)14-27(4,15-24(31)32)26(33)30-25/h5-11,13,16-17,22-23,25H,12,14-15H2,1-4H3,(H,30,33)(H,31,32)/t17?,22-,23+,25+,27+/m1/s1.

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 554.54 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).