2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium

C16H32GdN4O6 — CID 175945589

IUPAC2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
SMILESO=C(O)C(CCO)N1CCNCCN(C(CCO)C(=O)O)CCNCC1.[Gd]
InChIInChI=1S/C16H32N4O6.Gd/c21-11-1-13(15(23)24)19-7-3-17-5-9-20(10-6-18-4-8-19)14(2-12-22)16(25)26;/h13-14,17-18,21-22H,1-12H2,(H,23,24)(H,25,26);
InChIKeyJMETXQSPSARJNC-UHFFFAOYSA-N
MW533.70 g/mol
LogP-2.55
Rot. Bonds8

About 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium

2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium (PubChem CID 175945589) has the molecular formula C16H32GdN4O6 and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium.

Molecular Properties

Compound Name2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
PubChem CID175945589
Molecular FormulaC16H32GdN4O6
Molecular Weight533.70 g/mol
Exact Mass534.16
IUPAC Name2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
SMILESO=C(O)C(CCO)N1CCNCCN(C(CCO)C(=O)O)CCNCC1.[Gd]
InChIInChI=1S/C16H32N4O6.Gd/c21-11-1-13(15(23)24)19-7-3-17-5-9-20(10-6-18-4-8-19)14(2-12-22)16(25)26;/h13-14,17-18,21-22H,1-12H2,(H,23,24)(H,25,26);
InChIKeyJMETXQSPSARJNC-UHFFFAOYSA-N
XLogP-2.55
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 5-2.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium with MolForge

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Related Compounds

2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
CID 57254174
piperazine;2-piperazin-1-ylhexanedioic acid
CID 157149096
2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
CID 10904172
2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
CID 140600194
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
CID 174209258
2-piperazin-1-ylbutanedioic acid;dihydrochloride
CID 68966423
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
4-methyl-3-piperazin-1-ylpentan-1-ol
CID 83817608
4-oxo-4-phenyl-2-piperazin-1-ylbutanoic acid
CID 71676843
(2R)-4-hydroxy-2-[(2-piperazin-1-ylacetyl)amino]butanoic acid
CID 114005249

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium?
The IUPAC name of 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium (CID 175945589) is 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium.
What is the SMILES notation for 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium?
The canonical SMILES for 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium is O=C(O)C(CCO)N1CCNCCN(C(CCO)C(=O)O)CCNCC1.[Gd].
What is the InChIKey of 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium?
The InChIKey is JMETXQSPSARJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O6.Gd/c21-11-1-13(15(23)24)19-7-3-17-5-9-20(10-6-18-4-8-19)14(2-12-22)16(25)26;/h13-14,17-18,21-22H,1-12H2,(H,23,24)(H,25,26);.
What are the key properties of 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium?
2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium has a molecular weight of 533.70 g/mol, XLogP of -2.55, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium is sourced from PubChem (CID 175945589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).