4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate

C34H51N5O6 — CID 155767249

About 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 155767249) has the molecular formula C34H51N5O6 and a molecular weight of 625.81 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate
• PubChem CID: 155767249
• Molecular Formula: C34H51N5O6
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.38
• IUPAC Name: 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate
• SMILES: Cc1cccnc1CN(CCCCNC(=O)OC(C)(C)C)CC1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H51N5O6/c1-26-14-13-18-35-29(26)24-37(19-12-11-17-36-30(40)44-33(2,3)4)22-28-23-38(20-21-39(28)32(42)45-34(5,6)7)31(41)43-25-27-15-9-8-10-16-27/h8-10,13-16,18,28H,11-12,17,19-25H2,1-7H3,(H,36,40)
• InChIKey: IECMZRIKCGTIBX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate?

The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate (CID 155767249) is 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate?

The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate is Cc1cccnc1CN(CCCCNC(=O)OC(C)(C)C)CC1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate?

The InChIKey is IECMZRIKCGTIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O6/c1-26-14-13-18-35-29(26)24-37(19-12-11-17-36-30(40)44-33(2,3)4)22-28-23-38(20-21-39(28)32(42)45-34(5,6)7)31(41)43-25-27-15-9-8-10-16-27/h8-10,13-16,18,28H,11-12,17,19-25H2,1-7H3,(H,36,40).

What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate?

4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 625.81 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 155767249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).