2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)

C44H63GdN5O14- — CID 157192181

About 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)

2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+) (PubChem CID 157192181) has the molecular formula C44H63GdN5O14- and a molecular weight of 1043.26 g/mol. Its IUPAC name is 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)
• PubChem CID: 157192181
• Molecular Formula: C44H63GdN5O14-
• Molecular Weight: 1043.26 g/mol
• Exact Mass: 1043.36
• IUPAC Name: 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)
• SMILES: CCc1cc(OCC(C)C)ccc1OCCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCOc1ccc(OCC(C)C)cc1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
• InChI: InChI=1S/C44H67N5O14.Gd/c1-6-33-21-35(62-29-31(2)3)9-11-37(33)60-19-7-13-45-39(50)24-48(27-43(56)57)17-15-47(26-42(54)55)16-18-49(28-44(58)59)25-40(51)46-14-8-20-61-38-12-10-36(63-30-32(4)5)22-34(38)23-41(52)53;/h9-12,21-22,31-32H,6-8,13-20,23-30H2,1-5H3,(H,45,50)(H,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);/q;+3/p-4
• InChIKey: APVCZNSEMGMGFZ-UHFFFAOYSA-J
• XLogP: -2.76
• TPSA: 265.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.26
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	2
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 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)?

The IUPAC name of 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+) (CID 157192181) is 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+).

What is the SMILES notation for 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)?

The canonical SMILES for 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+) is CCc1cc(OCC(C)C)ccc1OCCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCOc1ccc(OCC(C)C)cc1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].

What is the InChIKey of 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)?

The InChIKey is APVCZNSEMGMGFZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H67N5O14.Gd/c1-6-33-21-35(62-29-31(2)3)9-11-37(33)60-19-7-13-45-39(50)24-48(27-43(56)57)17-15-47(26-42(54)55)16-18-49(28-44(58)59)25-40(51)46-14-8-20-61-38-12-10-36(63-30-32(4)5)22-34(38)23-41(52)53;/h9-12,21-22,31-32H,6-8,13-20,23-30H2,1-5H3,(H,45,50)(H,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);/q;+3/p-4.

What are the key properties of 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+)?

2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+) has a molecular weight of 1043.26 g/mol, XLogP of -2.76, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-ethyl-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;gadolinium(3+) is sourced from PubChem (CID 157192181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).