methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

C29H57N5O8 — CID 20617764

About methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 20617764) has the molecular formula C29H57N5O8 and a molecular weight of 603.80 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 20617764
• Molecular Formula: C29H57N5O8
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.42
• IUPAC Name: methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCCOCCOCCOCCCNC(=O)CN1CCN(CCC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
• InChI: InChI=1S/C29H57N5O8/c1-5-9-31-10-12-32(24-27(35)30-8-7-19-41-21-23-42-22-20-40-18-6-2)14-15-34(26-29(37)39-4)17-16-33(13-11-31)25-28(36)38-3/h5-26H2,1-4H3,(H,30,35)
• InChIKey: VRZCDCYXMJDJSA-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 122.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 20617764) is methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCOCCOCCOCCCNC(=O)CN1CCN(CCC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.

What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is VRZCDCYXMJDJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N5O8/c1-5-9-31-10-12-32(24-27(35)30-8-7-19-41-21-23-42-22-20-40-18-6-2)14-15-34(26-29(37)39-4)17-16-33(13-11-31)25-28(36)38-3/h5-26H2,1-4H3,(H,30,35).

What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?

methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 603.80 g/mol, XLogP of -0.07, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-oxo-2-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]ethyl]-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 20617764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).