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

C24H43N7O6 — CID 19071246

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

tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate (PubChem CID 19071246) has the molecular formula C24H43N7O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate
• PubChem CID: 19071246
• Molecular Formula: C24H43N7O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.33
• IUPAC Name: tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate
• SMILES: [H]/N=C(\N)C1CN(CCCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H43N7O6/c1-24(2,3)37-23(34)31-13-12-27(16-19(31)21(25)26)6-5-7-30-15-18(36-22(30)33)14-28-8-10-29(11-9-28)17-20(32)35-4/h18-19H,5-17H2,1-4H3,(H3,25,26)
• InChIKey: MSYLCORVZPKXCW-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	-0.15
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-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate (CID 19071246) is tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate is [H]/N=C(\N)C1CN(CCCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is MSYLCORVZPKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7O6/c1-24(2,3)37-23(34)31-13-12-27(16-19(31)21(25)26)6-5-7-30-15-18(36-22(30)33)14-28-8-10-29(11-9-28)17-20(32)35-4/h18-19H,5-17H2,1-4H3,(H3,25,26).

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

tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of -0.15, 9 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-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 19071246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).