(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid

C16H26N6O2 — CID 46218953

IUPAC(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1C
InChIInChI=1S/C16H26N6O2/c1-20-9-6-18-14(20)11-22(12-15-19-7-10-21(15)2)8-4-3-5-13(17)16(23)24/h6-7,9-10,13H,3-5,8,11-12,17H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyWJDGVHNEQPJDKC-ZDUSSCGKSA-N
MW334.42 g/mol
LogP0.74
Rot. Bonds10

About (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid

(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid (PubChem CID 46218953) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
PubChem CID46218953
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1C
InChIInChI=1S/C16H26N6O2/c1-20-9-6-18-14(20)11-22(12-15-19-7-10-21(15)2)8-4-3-5-13(17)16(23)24/h6-7,9-10,13H,3-5,8,11-12,17H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyWJDGVHNEQPJDKC-ZDUSSCGKSA-N
XLogP0.74
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid (CID 46218953) is (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid is Cn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1C.
What is the InChIKey of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The InChIKey is WJDGVHNEQPJDKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-20-9-6-18-14(20)11-22(12-15-19-7-10-21(15)2)8-4-3-5-13(17)16(23)24/h6-7,9-10,13H,3-5,8,11-12,17H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid is sourced from PubChem (CID 46218953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).