3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C31H50N4O9 — CID 171065606

About 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 171065606) has the molecular formula C31H50N4O9 and a molecular weight of 622.76 g/mol. Its IUPAC name is 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
• PubChem CID: 171065606
• Molecular Formula: C31H50N4O9
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.36
• IUPAC Name: 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
• SMILES: CCOCCOc1ccc(CC(C(=O)O)N2CCN(CC=O)CCN(C(CC)C(=O)OC)CCN(CC(=O)OC)CC2)cc1
• InChI: InChI=1S/C31H50N4O9/c1-5-27(31(40)42-4)34-15-11-32(19-20-36)12-16-35(18-14-33(13-17-34)24-29(37)41-3)28(30(38)39)23-25-7-9-26(10-8-25)44-22-21-43-6-2/h7-10,20,27-28H,5-6,11-19,21-24H2,1-4H3,(H,38,39)
• InChIKey: ZJHHXBZJNSEBEJ-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The IUPAC name of 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 171065606) is 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The canonical SMILES for 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is CCOCCOc1ccc(CC(C(=O)O)N2CCN(CC=O)CCN(C(CC)C(=O)OC)CCN(CC(=O)OC)CC2)cc1.

What is the InChIKey of 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The InChIKey is ZJHHXBZJNSEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O9/c1-5-27(31(40)42-4)34-15-11-32(19-20-36)12-16-35(18-14-33(13-17-34)24-29(37)41-3)28(30(38)39)23-25-7-9-26(10-8-25)44-22-21-43-6-2/h7-10,20,27-28H,5-6,11-19,21-24H2,1-4H3,(H,38,39).

What are the key properties of 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 622.76 g/mol, XLogP of 0.64, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 171065606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).