(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium

C34H56GdN4O14 — CID 170648038

About (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium

(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium (PubChem CID 170648038) has the molecular formula C34H56GdN4O14 and a molecular weight of 902.09 g/mol. Its IUPAC name is (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium.

Molecular Properties

• Compound Name: (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
• PubChem CID: 170648038
• Molecular Formula: C34H56GdN4O14
• Molecular Weight: 902.09 g/mol
• Exact Mass: 902.30
• IUPAC Name: (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
• SMILES: CCOCCOCCOc1ccc(CCC[C@@H](C(=O)O)N2CCN([C@H](CO)C(=O)O)CCN([C@H](CO)C(=O)O)CCN([C@H](CO)C(=O)O)CC2)cc1.[Gd]
• InChI: InChI=1S/C34H56N4O14.Gd/c1-2-50-18-19-51-20-21-52-26-8-6-25(7-9-26)4-3-5-27(31(42)43)35-10-12-36(28(22-39)32(44)45)14-16-38(30(24-41)34(48)49)17-15-37(13-11-35)29(23-40)33(46)47;/h6-9,27-30,39-41H,2-5,10-24H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49);/t27-,28+,29+,30+;/m0./s1
• InChIKey: JTTREPGOIQUWBI-XZHSTTBUSA-N
• XLogP: -1.55
• TPSA: 250.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.09
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium?

The IUPAC name of (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium (CID 170648038) is (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium.

What is the SMILES notation for (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium?

The canonical SMILES for (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium is CCOCCOCCOc1ccc(CCC[C@@H](C(=O)O)N2CCN([C@H](CO)C(=O)O)CCN([C@H](CO)C(=O)O)CCN([C@H](CO)C(=O)O)CC2)cc1.[Gd].

What is the InChIKey of (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium?

The InChIKey is JTTREPGOIQUWBI-XZHSTTBUSA-N. The full InChI is InChI=1S/C34H56N4O14.Gd/c1-2-50-18-19-51-20-21-52-26-8-6-25(7-9-26)4-3-5-27(31(42)43)35-10-12-36(28(22-39)32(44)45)14-16-38(30(24-41)34(48)49)17-15-37(13-11-35)29(23-40)33(46)47;/h6-9,27-30,39-41H,2-5,10-24H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49);/t27-,28+,29+,30+;/m0./s1.

What are the key properties of (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium?

(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium has a molecular weight of 902.09 g/mol, XLogP of -1.55, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium is sourced from PubChem (CID 170648038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).