tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate

C25H44N6O6 — CID 19071139

About tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 19071139) has the molecular formula C25H44N6O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 19071139
• Molecular Formula: C25H44N6O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.33
• IUPAC Name: tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: [H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H44N6O6/c1-25(2,3)37-24(34)31-10-6-18(15-20(31)22(26)27)5-9-30-17-19(36-23(30)33)16-29-13-11-28(12-14-29)8-7-21(32)35-4/h18-20H,5-17H2,1-4H3,(H3,26,27)
• InChIKey: DRZMWKPOVZVDLK-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate (CID 19071139) is tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate is [H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is DRZMWKPOVZVDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O6/c1-25(2,3)37-24(34)31-10-6-18(15-20(31)22(26)27)5-9-30-17-19(36-23(30)33)16-29-13-11-28(12-14-29)8-7-21(32)35-4/h18-20H,5-17H2,1-4H3,(H3,26,27).

What are the key properties of tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 19071139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).