2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid

C21H33N3O12 — CID 102518327

IUPAC2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CCN(C(CCC(=O)O)C(=O)O)CCN(C(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C21H33N3O12/c25-16(26)4-1-13(19(31)32)22-7-9-23(14(20(33)34)2-5-17(27)28)11-12-24(10-8-22)15(21(35)36)3-6-18(29)30/h13-15H,1-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyDTUGZHMBFKHVOU-UHFFFAOYSA-N
MW519.50 g/mol
LogP-1.14
Rot. Bonds15

About 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid

2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid (PubChem CID 102518327) has the molecular formula C21H33N3O12 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
PubChem CID102518327
Molecular FormulaC21H33N3O12
Molecular Weight519.50 g/mol
Exact Mass519.21
IUPAC Name2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1CCN(C(CCC(=O)O)C(=O)O)CCN(C(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C21H33N3O12/c25-16(26)4-1-13(19(31)32)22-7-9-23(14(20(33)34)2-5-17(27)28)11-12-24(10-8-22)15(21(35)36)3-6-18(29)30/h13-15H,1-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyDTUGZHMBFKHVOU-UHFFFAOYSA-N
XLogP-1.14
TPSA233.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid 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-[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
piperazine;2-piperazin-1-ylhexanedioic acid
CID 157149096
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 58731525
2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)
CID 10219148
2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
CID 4887676
2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
CID 4894669
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid?
The IUPAC name of 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid (CID 102518327) is 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid.
What is the SMILES notation for 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid?
The canonical SMILES for 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1CCN(C(CCC(=O)O)C(=O)O)CCN(C(CCC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid?
The InChIKey is DTUGZHMBFKHVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O12/c25-16(26)4-1-13(19(31)32)22-7-9-23(14(20(33)34)2-5-17(27)28)11-12-24(10-8-22)15(21(35)36)3-6-18(29)30/h13-15H,1-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid?
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid has a molecular weight of 519.50 g/mol, XLogP of -1.14, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid is sourced from PubChem (CID 102518327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).