ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C44H87N5O10S — CID 67746587

About ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 67746587) has the molecular formula C44H87N5O10S and a molecular weight of 878.27 g/mol. Its IUPAC name is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 67746587
• Molecular Formula: C44H87N5O10S
• Molecular Weight: 878.27 g/mol
• Exact Mass: 877.62
• IUPAC Name: ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCCCCCCCCCCCCCCCCCN(CCOC)S(=O)(=O)CC(O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
• InChI: InChI=1S/C44H87N5O10S/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-49(34-35-56-5)60(54,55)40-41(50)36-45-26-28-46(37-42(51)57-7-2)30-32-48(39-44(53)59-9-4)33-31-47(29-27-45)38-43(52)58-8-3/h41,50H,6-40H2,1-5H3
• InChIKey: LDFXEKZUYUDNTE-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 158.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.27
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 67746587) is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCCCCCCCCCCCCCCCCN(CCOC)S(=O)(=O)CC(O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.

What is the InChIKey of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is LDFXEKZUYUDNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N5O10S/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-49(34-35-56-5)60(54,55)40-41(50)36-45-26-28-46(37-42(51)57-7-2)30-32-48(39-44(53)59-9-4)33-31-47(29-27-45)38-43(52)58-8-3/h41,50H,6-40H2,1-5H3.

What are the key properties of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 878.27 g/mol, XLogP of 4.80, 34 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 67746587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).