4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid

C21H34N6O4 — CID 153248637

IUPAC4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid
SMILESCC(O)CN(CCNCc1cn(Cc2ccc(C(=O)O)cc2)nn1)CCNC[C@H](C)O
InChIInChI=1S/C21H34N6O4/c1-16(28)11-22-7-9-26(13-17(2)29)10-8-23-12-20-15-27(25-24-20)14-18-3-5-19(6-4-18)21(30)31/h3-6,15-17,22-23,28-29H,7-14H2,1-2H3,(H,30,31)/t16-,17?/m0/s1
InChIKeyWSWLJNCFFDLOKL-BHWOMJMDSA-N
MW434.54 g/mol
LogP-0.23
Rot. Bonds15

About 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid

4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid (PubChem CID 153248637) has the molecular formula C21H34N6O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid
PubChem CID153248637
Molecular FormulaC21H34N6O4
Molecular Weight434.54 g/mol
Exact Mass434.26
IUPAC Name4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid
SMILESCC(O)CN(CCNCc1cn(Cc2ccc(C(=O)O)cc2)nn1)CCNC[C@H](C)O
InChIInChI=1S/C21H34N6O4/c1-16(28)11-22-7-9-26(13-17(2)29)10-8-23-12-20-15-27(25-24-20)14-18-3-5-19(6-4-18)21(30)31/h3-6,15-17,22-23,28-29H,7-14H2,1-2H3,(H,30,31)/t16-,17?/m0/s1
InChIKeyWSWLJNCFFDLOKL-BHWOMJMDSA-N
XLogP-0.23
TPSA135.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic 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-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid
CID 163727290
2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid
CID 163939250
2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol
CID 146612541
4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
CID 90468355
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide
CID 114778729
methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 177434929
4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid
CID 44608007
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid
CID 146612909
4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
CID 175182719
1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea
CID 90805878

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid (CID 153248637) is 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid is CC(O)CN(CCNCc1cn(Cc2ccc(C(=O)O)cc2)nn1)CCNC[C@H](C)O.
What is the InChIKey of 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is WSWLJNCFFDLOKL-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H34N6O4/c1-16(28)11-22-7-9-26(13-17(2)29)10-8-23-12-20-15-27(25-24-20)14-18-3-5-19(6-4-18)21(30)31/h3-6,15-17,22-23,28-29H,7-14H2,1-2H3,(H,30,31)/t16-,17?/m0/s1.
What are the key properties of 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid?
4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of -0.23, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 153248637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).