benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate

C26H42N4O6 — CID 164540772

About benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate

benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate (PubChem CID 164540772) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate
• PubChem CID: 164540772
• Molecular Formula: C26H42N4O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.31
• IUPAC Name: benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NN(CCCN1CCN(C(=O)OCc2ccccc2)CC1)C1COC(C)(C)OC1
• InChI: InChI=1S/C26H42N4O6/c1-25(2,3)36-23(31)27-30(22-19-34-26(4,5)35-20-22)13-9-12-28-14-16-29(17-15-28)24(32)33-18-21-10-7-6-8-11-21/h6-8,10-11,22H,9,12-20H2,1-5H3,(H,27,31)
• InChIKey: HOXINLQPPARNCN-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate (CID 164540772) is benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NN(CCCN1CCN(C(=O)OCc2ccccc2)CC1)C1COC(C)(C)OC1.

What is the InChIKey of benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate?

The InChIKey is HOXINLQPPARNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-25(2,3)36-23(31)27-30(22-19-34-26(4,5)35-20-22)13-9-12-28-14-16-29(17-15-28)24(32)33-18-21-10-7-6-8-11-21/h6-8,10-11,22H,9,12-20H2,1-5H3,(H,27,31).

What are the key properties of benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate?

benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 164540772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).