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

C28H35Cl2NO5S — CID 89481271

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481271) has the molecular formula C28H35Cl2NO5S and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481271
• Molecular Formula: C28H35Cl2NO5S
• Molecular Weight: 568.56 g/mol
• Exact Mass: 567.16
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(C(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)C[C@@H]1c1cccc(Cl)c1)[C@@H](c1ccc(Cl)cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C28H35Cl2NO5S/c1-5-23(27(37(35,36)16(2)3)18-9-11-21(29)12-10-18)17(4)26-24(19-7-6-8-22(30)13-19)14-20(15-25(32)33)28(34)31-26/h6-13,16-17,20,23-24,26-27H,5,14-15H2,1-4H3,(H,31,34)(H,32,33)/t17?,20-,23?,24-,26+,27-/m1/s1
• InChIKey: KIFZAGKQBGKNHL-UHBAUTHUSA-N
• XLogP: 6.28
• TPSA: 100.54 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	568.56
LogP ≤ 5	6.28
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-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 89481271) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

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

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

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

The InChIKey is KIFZAGKQBGKNHL-UHBAUTHUSA-N. The full InChI is InChI=1S/C28H35Cl2NO5S/c1-5-23(27(37(35,36)16(2)3)18-9-11-21(29)12-10-18)17(4)26-24(19-7-6-8-22(30)13-19)14-20(15-25(32)33)28(34)31-26/h6-13,16-17,20,23-24,26-27H,5,14-15H2,1-4H3,(H,31,34)(H,32,33)/t17?,20-,23?,24-,26+,27-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 568.56 g/mol, XLogP of 6.28, 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-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).