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

C27H48N6O6 — CID 19071276

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

tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate (PubChem CID 19071276) has the molecular formula C27H48N6O6 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate
• PubChem CID: 19071276
• Molecular Formula: C27H48N6O6
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.36
• IUPAC Name: tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate
• SMILES: [H]/N=C(\N)C1CC(CCCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H48N6O6/c1-27(2,3)39-26(36)33-12-8-20(17-22(33)24(28)29)7-5-6-10-32-19-21(38-25(32)35)18-31-15-13-30(14-16-31)11-9-23(34)37-4/h20-22H,5-19H2,1-4H3,(H3,28,29)
• InChIKey: VKUHPABVTIKFCG-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.11
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': 'Aliphatic_long_chain', '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-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate (CID 19071276) is tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate is [H]/N=C(\N)C1CC(CCCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is VKUHPABVTIKFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N6O6/c1-27(2,3)39-26(36)33-12-8-20(17-22(33)24(28)29)7-5-6-10-32-19-21(38-25(32)35)18-31-15-13-30(14-16-31)11-9-23(34)37-4/h20-22H,5-19H2,1-4H3,(H3,28,29).

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

tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 2.11, 11 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-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 19071276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).