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

C31H50N4O11 — CID 174273259

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

2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid (PubChem CID 174273259) has the molecular formula C31H50N4O11 and a molecular weight of 654.76 g/mol. Its IUPAC name is 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid
• PubChem CID: 174273259
• Molecular Formula: C31H50N4O11
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.35
• IUPAC Name: 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid
• SMILES: CCOCCOCCOc1ccc(CC(C(=O)O)N2CCN(CC(=O)O)CCN(C(C)C(=O)O)CCN(CC(=O)OC)CC2)cc1
• InChI: InChI=1S/C31H50N4O11/c1-4-44-17-18-45-19-20-46-26-7-5-25(6-8-26)21-27(31(41)42)35-15-11-32(22-28(36)37)9-13-34(24(2)30(39)40)14-10-33(12-16-35)23-29(38)43-3/h5-8,24,27H,4,9-23H2,1-3H3,(H,36,37)(H,39,40)(H,41,42)
• InChIKey: RYQLTHLHCCHFMQ-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 178.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	3
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 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid (CID 174273259) is 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid is CCOCCOCCOc1ccc(CC(C(=O)O)N2CCN(CC(=O)O)CCN(C(C)C(=O)O)CCN(CC(=O)OC)CC2)cc1.

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

The InChIKey is RYQLTHLHCCHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O11/c1-4-44-17-18-45-19-20-46-26-7-5-25(6-8-26)21-27(31(41)42)35-15-11-32(22-28(36)37)9-13-34(24(2)30(39)40)14-10-33(12-16-35)23-29(38)43-3/h5-8,24,27H,4,9-23H2,1-3H3,(H,36,37)(H,39,40)(H,41,42).

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

2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 654.76 g/mol, XLogP of 0.07, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 174273259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).