4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid

C24H39N5O4 — CID 66829151

IUPAC4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid
SMILESNc1ccc(CCC(C(=O)O)N2CCCN3CCN(CCCN(CC(=O)O)CC3)CC2)cc1
InChIInChI=1S/C24H39N5O4/c25-21-6-3-20(4-7-21)5-8-22(24(32)33)29-12-2-10-26-13-14-27(17-18-29)9-1-11-28(16-15-26)19-23(30)31/h3-4,6-7,22H,1-2,5,8-19,25H2,(H,30,31)(H,32,33)
InChIKeyKQXZDJYWQIYZLP-UHFFFAOYSA-N
MW461.61 g/mol
LogP0.75
Rot. Bonds7

About 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid

4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid (PubChem CID 66829151) has the molecular formula C24H39N5O4 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid
PubChem CID66829151
Molecular FormulaC24H39N5O4
Molecular Weight461.61 g/mol
Exact Mass461.30
IUPAC Name4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid
SMILESNc1ccc(CCC(C(=O)O)N2CCCN3CCN(CCCN(CC(=O)O)CC3)CC2)cc1
InChIInChI=1S/C24H39N5O4/c25-21-6-3-20(4-7-21)5-8-22(24(32)33)29-12-2-10-26-13-14-27(17-18-29)9-1-11-28(16-15-26)19-23(30)31/h3-4,6-7,22H,1-2,5,8-19,25H2,(H,30,31)(H,32,33)
InChIKeyKQXZDJYWQIYZLP-UHFFFAOYSA-N
XLogP0.75
TPSA113.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid with MolForge

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Related Compounds

4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 18913801
4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid
CID 58455067
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid
CID 158075487
2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid
CID 11657593
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89349171
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-amino-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 87359298

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid?
The IUPAC name of 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid (CID 66829151) is 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid.
What is the SMILES notation for 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid?
The canonical SMILES for 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid is Nc1ccc(CCC(C(=O)O)N2CCCN3CCN(CCCN(CC(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid?
The InChIKey is KQXZDJYWQIYZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O4/c25-21-6-3-20(4-7-21)5-8-22(24(32)33)29-12-2-10-26-13-14-27(17-18-29)9-1-11-28(16-15-26)19-23(30)31/h3-4,6-7,22H,1-2,5,8-19,25H2,(H,30,31)(H,32,33).
What are the key properties of 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid?
4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid has a molecular weight of 461.61 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid is sourced from PubChem (CID 66829151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).