(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride

C16H34BCl2N3O5 — CID 164549543

About (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride

(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 164549543) has the molecular formula C16H34BCl2N3O5 and a molecular weight of 430.18 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
• PubChem CID: 164549543
• Molecular Formula: C16H34BCl2N3O5
• Molecular Weight: 430.18 g/mol
• Exact Mass: 429.20
• IUPAC Name: (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
• SMILES: CC(C)(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.Cl.Cl
• InChI: InChI=1S/C16H32BN3O5.2ClH/c1-15(2,3)12(18)13(21)20-9-11-5-4-10(6-7-17(24)25)8-16(11,19)14(22)23;;/h10-12,24-25H,4-9,18-19H2,1-3H3,(H,20,21)(H,22,23);2*1H/t10-,11-,12+,16+;;/m0../s1
• InChIKey: PWSXPZWRSYAIJR-JWGCSRTKSA-N
• XLogP: 0.38
• TPSA: 158.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.18
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?

The IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride (CID 164549543) is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride.

What is the SMILES notation for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?

The canonical SMILES for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.Cl.Cl.

What is the InChIKey of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?

The InChIKey is PWSXPZWRSYAIJR-JWGCSRTKSA-N. The full InChI is InChI=1S/C16H32BN3O5.2ClH/c1-15(2,3)12(18)13(21)20-9-11-5-4-10(6-7-17(24)25)8-16(11,19)14(22)23;;/h10-12,24-25H,4-9,18-19H2,1-3H3,(H,20,21)(H,22,23);2*1H/t10-,11-,12+,16+;;/m0../s1.

What are the key properties of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?

(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 430.18 g/mol, XLogP of 0.38, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 164549543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).