(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid

C24H33BN2O4 — CID 164549460

IUPAC(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H33BN2O4/c26-24(23(28)29)15-19(13-14-25(30)31)11-12-22(24)18-27(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-10,19,22,30-31H,11-18,26H2,(H,28,29)/t19-,22+,24+/m0/s1
InChIKeySLDAZKIUDUVVQP-BPUDTRNYSA-N
MW424.35 g/mol
LogP2.75
Rot. Bonds10

About (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid

(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 164549460) has the molecular formula C24H33BN2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID164549460
Molecular FormulaC24H33BN2O4
Molecular Weight424.35 g/mol
Exact Mass424.25
IUPAC Name(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H33BN2O4/c26-24(23(28)29)15-19(13-14-25(30)31)11-12-22(24)18-27(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-10,19,22,30-31H,11-18,26H2,(H,28,29)/t19-,22+,24+/m0/s1
InChIKeySLDAZKIUDUVVQP-BPUDTRNYSA-N
XLogP2.75
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 153425504
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid
CID 165036434
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549440
N,N-dibenzyl-1-[(1R)-2,2-dibromocyclopropyl]methanamine
CID 10938445
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549543
(1R,2S,5R)-1-amino-2-[[(2-amino-2,3-dimethylbutanoyl)amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549448
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
(3R)-3-[(dibenzylamino)methyl]cyclohexan-1-ol
CID 70981620
1-(4-aminopiperidin-1-yl)-2-(dibenzylamino)ethanone
CID 119374335
(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-benzylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-cyclobutylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167601679

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid (CID 164549460) is (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid is N[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@@H]1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SLDAZKIUDUVVQP-BPUDTRNYSA-N. The full InChI is InChI=1S/C24H33BN2O4/c26-24(23(28)29)15-19(13-14-25(30)31)11-12-22(24)18-27(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-10,19,22,30-31H,11-18,26H2,(H,28,29)/t19-,22+,24+/m0/s1.
What are the key properties of (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid?
(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 424.35 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164549460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).