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

C17H34N6O4 — CID 163939250

IUPAC2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCN(CCN(CCNC[C@H](C)O)CC(C)O)Cc1cn(CC(=O)O)nn1
InChIInChI=1S/C17H34N6O4/c1-4-21(11-16-12-23(20-19-16)13-17(26)27)7-8-22(10-15(3)25)6-5-18-9-14(2)24/h12,14-15,18,24-25H,4-11,13H2,1-3H3,(H,26,27)/t14-,15?/m0/s1
InChIKeyRPNUURUEVSXVSM-MLCCFXAWSA-N
MW386.50 g/mol
LogP-1.16
Rot. Bonds15

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

2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 163939250) has the molecular formula C17H34N6O4 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID163939250
Molecular FormulaC17H34N6O4
Molecular Weight386.50 g/mol
Exact Mass386.26
IUPAC Name2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCN(CCN(CCNC[C@H](C)O)CC(C)O)Cc1cn(CC(=O)O)nn1
InChIInChI=1S/C17H34N6O4/c1-4-21(11-16-12-23(20-19-16)13-17(26)27)7-8-22(10-15(3)25)6-5-18-9-14(2)24/h12,14-15,18,24-25H,4-11,13H2,1-3H3,(H,26,27)/t14-,15?/m0/s1
InChIKeyRPNUURUEVSXVSM-MLCCFXAWSA-N
XLogP-1.16
TPSA126.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic 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-[[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-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid
CID 163727290
4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid
CID 153248637
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol
CID 167191005
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
CID 82949755
2-[4-[[[2-ethoxyethyl(ethyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458712
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458658
1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-methylamino]ethylamino]propan-2-ol
CID 118243560

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid (CID 163939250) is 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid is CCN(CCN(CCNC[C@H](C)O)CC(C)O)Cc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is RPNUURUEVSXVSM-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H34N6O4/c1-4-21(11-16-12-23(20-19-16)13-17(26)27)7-8-22(10-15(3)25)6-5-18-9-14(2)24/h12,14-15,18,24-25H,4-11,13H2,1-3H3,(H,26,27)/t14-,15?/m0/s1.
What are the key properties of 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 386.50 g/mol, XLogP of -1.16, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 163939250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).