4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

C22H35N5O6 — CID 18913801

IUPAC4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESNc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)CCNCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H35N5O6/c23-18-4-1-17(2-5-18)3-6-19(22(32)33)27-13-11-25(15-20(28)29)9-7-24-8-10-26(12-14-27)16-21(30)31/h1-2,4-5,19,24H,3,6-16,23H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyRPJYTPMCUAIOHN-UHFFFAOYSA-N
MW465.55 g/mol
LogP-0.67
Rot. Bonds9

About 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (PubChem CID 18913801) has the molecular formula C22H35N5O6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
PubChem CID18913801
Molecular FormulaC22H35N5O6
Molecular Weight465.55 g/mol
Exact Mass465.26
IUPAC Name4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESNc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)CCNCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H35N5O6/c23-18-4-1-17(2-5-18)3-6-19(22(32)33)27-13-11-25(15-20(28)29)9-7-24-8-10-26(12-14-27)16-21(30)31/h1-2,4-5,19,24H,3,6-16,23H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyRPJYTPMCUAIOHN-UHFFFAOYSA-N
XLogP-0.67
TPSA159.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic 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

4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid
CID 66829151
2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89349171
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
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
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
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 165174725

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The IUPAC name of 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (CID 18913801) is 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.
What is the SMILES notation for 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The canonical SMILES for 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)CCNCCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The InChIKey is RPJYTPMCUAIOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O6/c23-18-4-1-17(2-5-18)3-6-19(22(32)33)27-13-11-25(15-20(28)29)9-7-24-8-10-26(12-14-27)16-21(30)31/h1-2,4-5,19,24H,3,6-16,23H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid has a molecular weight of 465.55 g/mol, XLogP of -0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is sourced from PubChem (CID 18913801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).