3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid

C27H32Cl2N2O4 — CID 129153666

About 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid

3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid (PubChem CID 129153666) has the molecular formula C27H32Cl2N2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid.

Molecular Properties

• Compound Name: 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid
• PubChem CID: 129153666
• Molecular Formula: C27H32Cl2N2O4
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.17
• IUPAC Name: 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid
• SMILES: CCC(CC)N1C(=O)[C@@](C)(CCC(=O)NC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32Cl2N2O4/c1-4-21(5-2)31-24(17-9-11-19(28)12-10-17)22(18-7-6-8-20(29)15-18)16-27(3,25(31)33)14-13-23(32)30-26(34)35/h6-12,15,21-22,24H,4-5,13-14,16H2,1-3H3,(H,30,32)(H,34,35)/t22-,24-,27+/m1/s1
• InChIKey: NOLDRZYGCPISEH-GYZWWNDVSA-N
• XLogP: 6.82
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid?

The IUPAC name of 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid (CID 129153666) is 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid.

What is the SMILES notation for 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid?

The canonical SMILES for 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid is CCC(CC)N1C(=O)[C@@](C)(CCC(=O)NC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid?

The InChIKey is NOLDRZYGCPISEH-GYZWWNDVSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4/c1-4-21(5-2)31-24(17-9-11-19(28)12-10-17)22(18-7-6-8-20(29)15-18)16-27(3,25(31)33)14-13-23(32)30-26(34)35/h6-12,15,21-22,24H,4-5,13-14,16H2,1-3H3,(H,30,32)(H,34,35)/t22-,24-,27+/m1/s1.

What are the key properties of 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid?

3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid has a molecular weight of 519.47 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid is sourced from PubChem (CID 129153666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).