methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C43H79N9O16 — CID 155352506

About methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 155352506) has the molecular formula C43H79N9O16 and a molecular weight of 978.15 g/mol. Its IUPAC name is methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 155352506
• Molecular Formula: C43H79N9O16
• Molecular Weight: 978.15 g/mol
• Exact Mass: 977.56
• IUPAC Name: methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: COC(=O)CN1CCN(CC(=O)OC)CCN(CC(O)CN(CC(=O)OC)CC(O)CN2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1
• InChI: InChI=1S/C43H79N9O16/c1-62-37(55)28-46-12-8-44(9-13-47(29-38(56)63-2)17-21-50(20-16-46)32-41(59)66-5)24-35(53)26-52(34-43(61)68-7)27-36(54)25-45-10-14-48(30-39(57)64-3)18-22-51(33-42(60)67-6)23-19-49(15-11-45)31-40(58)65-4/h35-36,53-54H,8-34H2,1-7H3
• InChIKey: JZEIIYAPCRWLKX-UHFFFAOYSA-N
• XLogP: -5.34
• TPSA: 253.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.15
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 155352506) is methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is COC(=O)CN1CCN(CC(=O)OC)CCN(CC(O)CN(CC(=O)OC)CC(O)CN2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1.

What is the InChIKey of methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is JZEIIYAPCRWLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H79N9O16/c1-62-37(55)28-46-12-8-44(9-13-47(29-38(56)63-2)17-21-50(20-16-46)32-41(59)66-5)24-35(53)26-52(34-43(61)68-7)27-36(54)25-45-10-14-48(30-39(57)64-3)18-22-51(33-42(60)67-6)23-19-49(15-11-45)31-40(58)65-4/h35-36,53-54H,8-34H2,1-7H3.

What are the key properties of methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 978.15 g/mol, XLogP of -5.34, 22 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 155352506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).