propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C27H34N6O5 — CID 22434943

About propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 22434943) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• PubChem CID: 22434943
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• SMILES: CC(C)OC(=O)CCN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4cccnc4)cc3)C(=O)O2)CC1
• InChI: InChI=1S/C27H34N6O5/c1-19(2)37-24(34)9-11-31-12-14-32(15-13-31)17-23-18-33(27(36)38-23)22-7-5-20(6-8-22)25(28)30-26(35)21-4-3-10-29-16-21/h3-8,10,16,19,23H,9,11-15,17-18H2,1-2H3,(H2,28,30,35)
• InChIKey: WWCTWVNCFHPPKJ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 130.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The IUPAC name of propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 22434943) is propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

What is the SMILES notation for propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The canonical SMILES for propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is CC(C)OC(=O)CCN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4cccnc4)cc3)C(=O)O2)CC1.

What is the InChIKey of propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The InChIKey is WWCTWVNCFHPPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-19(2)37-24(34)9-11-31-12-14-32(15-13-31)17-23-18-33(27(36)38-23)22-7-5-20(6-8-22)25(28)30-26(35)21-4-3-10-29-16-21/h3-8,10,16,19,23H,9,11-15,17-18H2,1-2H3,(H2,28,30,35).

What are the key properties of propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 522.61 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 22434943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).