2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

C30H28Cl2N2O3S — CID 58573369

About 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573369) has the molecular formula C30H28Cl2N2O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 58573369
• Molecular Formula: C30H28Cl2N2O3S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.12
• IUPAC Name: 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@H](c1nc2ccccc2s1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H28Cl2N2O3S/c1-3-24(28-33-23-9-4-5-10-25(23)38-28)34-27(18-11-13-20(31)14-12-18)22(19-7-6-8-21(32)15-19)16-30(2,29(34)37)17-26(35)36/h4-15,22,24,27H,3,16-17H2,1-2H3,(H,35,36)/t22-,24-,27-,30-/m1/s1
• InChIKey: UNPDPBDHEOAIJB-PFENRPNQSA-N
• XLogP: 8.29
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573369) is 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@H](c1nc2ccccc2s1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is UNPDPBDHEOAIJB-PFENRPNQSA-N. The full InChI is InChI=1S/C30H28Cl2N2O3S/c1-3-24(28-33-23-9-4-5-10-25(23)38-28)34-27(18-11-13-20(31)14-12-18)22(19-7-6-8-21(32)15-19)16-30(2,29(34)37)17-26(35)36/h4-15,22,24,27H,3,16-17H2,1-2H3,(H,35,36)/t22-,24-,27-,30-/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 567.54 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).