dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate

C28H54N6O10 — CID 59078143

About dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate

dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate (PubChem CID 59078143) has the molecular formula C28H54N6O10 and a molecular weight of 634.77 g/mol. Its IUPAC name is dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
• PubChem CID: 59078143
• Molecular Formula: C28H54N6O10
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.39
• IUPAC Name: dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
• SMILES: CNCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)OC)CCN(C(=O)OC)CCN(C(=O)OC)CC1
• InChI: InChI=1S/C28H54N6O10/c1-29-7-5-17-42-19-21-44-22-20-43-18-6-8-30-25(35)23-31-9-10-32(24-26(36)39-2)12-14-34(28(38)41-4)16-15-33(13-11-31)27(37)40-3/h29H,5-24H2,1-4H3,(H,30,35)
• InChIKey: AOMGWEGTILRIDS-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?

The IUPAC name of dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate (CID 59078143) is dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?

The canonical SMILES for dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate is CNCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)OC)CCN(C(=O)OC)CCN(C(=O)OC)CC1.

What is the InChIKey of dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?

The InChIKey is AOMGWEGTILRIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N6O10/c1-29-7-5-17-42-19-21-44-22-20-43-18-6-8-30-25(35)23-31-9-10-32(24-26(36)39-2)12-14-34(28(38)41-4)16-15-33(13-11-31)27(37)40-3/h29H,5-24H2,1-4H3,(H,30,35).

What are the key properties of dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?

dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate has a molecular weight of 634.77 g/mol, XLogP of -0.92, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate is sourced from PubChem (CID 59078143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).