[(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate

C25H36N4O7 — CID 167141854

About [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate

[(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate (PubChem CID 167141854) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate
• PubChem CID: 167141854
• Molecular Formula: C25H36N4O7
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.26
• IUPAC Name: [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate
• SMILES: Cc1cc(C)c(C(=O)OCC(=O)[C@H](CC2CCCNC2=O)NC(=O)CNC(=O)CCCCO)c(C)n1
• InChI: InChI=1S/C25H36N4O7/c1-15-11-16(2)28-17(3)23(15)25(35)36-14-20(31)19(12-18-7-6-9-26-24(18)34)29-22(33)13-27-21(32)8-4-5-10-30/h11,18-19,30H,4-10,12-14H2,1-3H3,(H,26,34)(H,27,32)(H,29,33)/t18?,19-/m0/s1
• InChIKey: OWSLSLHWYSDGHZ-GGYWPGCISA-N
• XLogP: 0.41
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate?

The IUPAC name of [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate (CID 167141854) is [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate.

What is the SMILES notation for [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate?

The canonical SMILES for [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)[C@H](CC2CCCNC2=O)NC(=O)CNC(=O)CCCCO)c(C)n1.

What is the InChIKey of [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate?

The InChIKey is OWSLSLHWYSDGHZ-GGYWPGCISA-N. The full InChI is InChI=1S/C25H36N4O7/c1-15-11-16(2)28-17(3)23(15)25(35)36-14-20(31)19(12-18-7-6-9-26-24(18)34)29-22(33)13-27-21(32)8-4-5-10-30/h11,18-19,30H,4-10,12-14H2,1-3H3,(H,26,34)(H,27,32)(H,29,33)/t18?,19-/m0/s1.

What are the key properties of [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate?

[(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 0.41, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate is sourced from PubChem (CID 167141854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).