dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

C32H46N4O7 — CID 174203438

About dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (PubChem CID 174203438) has the molecular formula C32H46N4O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
• PubChem CID: 174203438
• Molecular Formula: C32H46N4O7
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.34
• IUPAC Name: dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
• SMILES: COC(=O)C(COC(C)(C)C)N1CCN(C(=O)OCc2ccccc2)CCNCCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C32H46N4O7/c1-32(2,3)43-25-28(29(37)40-4)34-19-21-35(30(38)41-23-26-11-7-5-8-12-26)17-15-33-16-18-36(22-20-34)31(39)42-24-27-13-9-6-10-14-27/h5-14,28,33H,15-25H2,1-4H3
• InChIKey: TZCGITVFAJNWHR-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?

The IUPAC name of dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (CID 174203438) is dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.

What is the SMILES notation for dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?

The canonical SMILES for dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is COC(=O)C(COC(C)(C)C)N1CCN(C(=O)OCc2ccccc2)CCNCCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?

The InChIKey is TZCGITVFAJNWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O7/c1-32(2,3)43-25-28(29(37)40-4)34-19-21-35(30(38)41-23-26-11-7-5-8-12-26)17-15-33-16-18-36(22-20-34)31(39)42-24-27-13-9-6-10-14-27/h5-14,28,33H,15-25H2,1-4H3.

What are the key properties of dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?

dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate has a molecular weight of 598.74 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is sourced from PubChem (CID 174203438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).