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

C25H45N7O6 — CID 19071073

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

tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate (PubChem CID 19071073) has the molecular formula C25H45N7O6 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate
• PubChem CID: 19071073
• Molecular Formula: C25H45N7O6
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.34
• IUPAC Name: tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate
• SMILES: [H]/N=C(\N)C1CN(CCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H45N7O6/c1-25(2,3)38-24(35)32-15-14-29(18-20(32)22(26)27)7-5-8-31-17-19(37-23(31)34)16-30-12-10-28(11-13-30)9-6-21(33)36-4/h19-20H,5-18H2,1-4H3,(H3,26,27)
• InChIKey: QBUBHHSSXQHZLM-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate (CID 19071073) is tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate is [H]/N=C(\N)C1CN(CCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is QBUBHHSSXQHZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N7O6/c1-25(2,3)38-24(35)32-15-14-29(18-20(32)22(26)27)7-5-8-31-17-19(37-23(31)34)16-30-12-10-28(11-13-30)9-6-21(33)36-4/h19-20H,5-18H2,1-4H3,(H3,26,27).

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

tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 0.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 19071073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).