2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)

C51H95GdN4O8 — CID 161254591

IUPAC2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCCCCCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C51H98N4O8.Gd/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-47(56)42-54(45-50(60)61)40-38-53(44-49(58)59)39-41-55(46-51(62)63)43-48(57)52-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h3-46H2,1-2H3,(H,52,57)(H,58,59)(H,60,61)(H,62,63);/q;+3/p-3
InChIKeyVBSPMBMSNUVOOA-UHFFFAOYSA-K
MW1049.59 g/mol
LogP7.13
Rot. Bonds51

About 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)

2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+) (PubChem CID 161254591) has the molecular formula C51H95GdN4O8 and a molecular weight of 1049.59 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)
PubChem CID161254591
Molecular FormulaC51H95GdN4O8
Molecular Weight1049.59 g/mol
Exact Mass1049.64
IUPAC Name2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCCCCCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C51H98N4O8.Gd/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-47(56)42-54(45-50(60)61)40-38-53(44-49(58)59)39-41-55(46-51(62)63)43-48(57)52-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h3-46H2,1-2H3,(H,52,57)(H,58,59)(H,60,61)(H,62,63);/q;+3/p-3
InChIKeyVBSPMBMSNUVOOA-UHFFFAOYSA-K
XLogP7.13
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+) with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-(2-oxopentadecylamino)ethyl]amino]-N-dodecylacetamide
CID 161096659
2-[bis[2-[carboxylatomethyl-[2-(octadecanoylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
CID 71664246
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 169006504
sodium 2-[2-hydroxyethyl-[2-(octadecanoylamino)ethyl]amino]acetate
CID 23668680
sodium 2-[2-hydroxyethyl-[2-(undecanoylamino)ethyl]amino]acetate
CID 141154076
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide
CID 138548504
N-dodecyl-2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(2-oxopentadecyl)amino]acetamide
CID 146409282
2-[2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethylamino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]-N-decylacetamide
CID 118180371
N-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl]-3-[2-[[3-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanamide
CID 170086567

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The IUPAC name of 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+) (CID 161254591) is 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+) is CCCCCCCCCCCCCCCCCCCC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCCCCCCCCCCCCCCCC)CC(=O)[O-])CC(=O)[O-].[Gd+3].
What is the InChIKey of 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The InChIKey is VBSPMBMSNUVOOA-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H98N4O8.Gd/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-47(56)42-54(45-50(60)61)40-38-53(44-49(58)59)39-41-55(46-51(62)63)43-48(57)52-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h3-46H2,1-2H3,(H,52,57)(H,58,59)(H,60,61)(H,62,63);/q;+3/p-3.
What are the key properties of 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)?
2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+) has a molecular weight of 1049.59 g/mol, XLogP of 7.13, 51 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 161254591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).