2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)

C27H36GdN3O11P+3 — CID 10234221

IUPAC2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
SMILESO=C(O)CN(CCN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CP(=O)(O)O)C(Cc1ccccc1)C(=O)O.[Gd+3]
InChIInChI=1S/C27H36N3O11P.Gd/c31-24(32)17-29(22(26(35)36)15-20-7-3-1-4-8-20)13-11-28(19-42(39,40)41)12-14-30(18-25(33)34)23(27(37)38)16-21-9-5-2-6-10-21;/h1-10,22-23H,11-19H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,39,40,41);/q;+3
InChIKeyIDLFFPWJUGJRRA-UHFFFAOYSA-N
MW766.82 g/mol
LogP0.59
Rot. Bonds20

About 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)

2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+) (PubChem CID 10234221) has the molecular formula C27H36GdN3O11P+3 and a molecular weight of 766.82 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+).

Molecular Properties

Compound Name2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
PubChem CID10234221
Molecular FormulaC27H36GdN3O11P+3
Molecular Weight766.82 g/mol
Exact Mass767.13
IUPAC Name2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
SMILESO=C(O)CN(CCN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CP(=O)(O)O)C(Cc1ccccc1)C(=O)O.[Gd+3]
InChIInChI=1S/C27H36N3O11P.Gd/c31-24(32)17-29(22(26(35)36)15-20-7-3-1-4-8-20)13-11-28(19-42(39,40)41)12-14-30(18-25(33)34)23(27(37)38)16-21-9-5-2-6-10-21;/h1-10,22-23H,11-19H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,39,40,41);/q;+3
InChIKeyIDLFFPWJUGJRRA-UHFFFAOYSA-N
XLogP0.59
TPSA216.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.82
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59895616
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid;2-hydroxyethylthiourea
CID 87470425
2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 20717309
(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate
CID 59895625
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
CID 160513351
CID 160513351

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)?
The IUPAC name of 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+) (CID 10234221) is 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+).
What is the SMILES notation for 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)?
The canonical SMILES for 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+) is O=C(O)CN(CCN(CCN(CC(=O)O)C(Cc1ccccc1)C(=O)O)CP(=O)(O)O)C(Cc1ccccc1)C(=O)O.[Gd+3].
What is the InChIKey of 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)?
The InChIKey is IDLFFPWJUGJRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N3O11P.Gd/c31-24(32)17-29(22(26(35)36)15-20-7-3-1-4-8-20)13-11-28(19-42(39,40)41)12-14-30(18-25(33)34)23(27(37)38)16-21-9-5-2-6-10-21;/h1-10,22-23H,11-19H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,39,40,41);/q;+3.
What are the key properties of 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)?
2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+) has a molecular weight of 766.82 g/mol, XLogP of 0.59, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+) is sourced from PubChem (CID 10234221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).