(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid

C25H28ClN3O6 — CID 90387626

About (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid

(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid (PubChem CID 90387626) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
• PubChem CID: 90387626
• Molecular Formula: C25H28ClN3O6
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
• SMILES: NC(=O)C1CCN(C(=O)C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)CC1
• InChI: InChI=1S/C25H28ClN3O6/c26-19-3-1-2-18(13-19)16-6-4-15(5-7-16)12-20(14-21(30)25(34)35)28-23(32)24(33)29-10-8-17(9-11-29)22(27)31/h1-7,13,17,20-21,30H,8-12,14H2,(H2,27,31)(H,28,32)(H,34,35)/t20-,21-/m1/s1
• InChIKey: NJNLGJQTJNIYLL-NHCUHLMSSA-N
• XLogP: 1.59
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid?

The IUPAC name of (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid (CID 90387626) is (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid.

What is the SMILES notation for (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid?

The canonical SMILES for (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid is NC(=O)C1CCN(C(=O)C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)CC1.

What is the InChIKey of (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid?

The InChIKey is NJNLGJQTJNIYLL-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c26-19-3-1-2-18(13-19)16-6-4-15(5-7-16)12-20(14-21(30)25(34)35)28-23(32)24(33)29-10-8-17(9-11-29)22(27)31/h1-7,13,17,20-21,30H,8-12,14H2,(H2,27,31)(H,28,32)(H,34,35)/t20-,21-/m1/s1.

What are the key properties of (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid?

(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid has a molecular weight of 501.97 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid is sourced from PubChem (CID 90387626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).