(2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)

C34H53GdN4O14 — CID 175792909

About (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)

(2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) (PubChem CID 175792909) has the molecular formula C34H53GdN4O14 and a molecular weight of 899.06 g/mol. Its IUPAC name is (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+).

Molecular Properties

• Compound Name: (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)
• PubChem CID: 175792909
• Molecular Formula: C34H53GdN4O14
• Molecular Weight: 899.06 g/mol
• Exact Mass: 899.28
• IUPAC Name: (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)
• 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+3]
• 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);/q;+3/p-3/t27-,28-,29+,30-;/m0./s1
• InChIKey: ARCYWXOLPCBOCA-BGITZXOMSA-K
• XLogP: -5.55
• TPSA: 259.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.06
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

The IUPAC name of (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) (CID 175792909) is (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+).

What is the SMILES notation for (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

The canonical SMILES for (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) 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+3].

What is the InChIKey of (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

The InChIKey is ARCYWXOLPCBOCA-BGITZXOMSA-K. 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);/q;+3/p-3/t27-,28-,29+,30-;/m0./s1.

What are the key properties of (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

(2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) has a molecular weight of 899.06 g/mol, XLogP of -5.55, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) is sourced from PubChem (CID 175792909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).