(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride

C12H25BCl2N4O6 — CID 153436736

IUPAC(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC(=O)C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H23BN4O6.2ClH/c14-8(3-9(15)18)10(19)17-5-7(1-2-13(22)23)4-12(16,6-17)11(20)21;;/h7-8,22-23H,1-6,14,16H2,(H2,15,18)(H,20,21);2*1H/t7-,8-,12+;;/m0../s1
InChIKeyHZTXPCJEHWYHCD-LTWOSEHXSA-N
MW403.07 g/mol
LogP-2.47
Rot. Bonds7

About (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride

(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 153436736) has the molecular formula C12H25BCl2N4O6 and a molecular weight of 403.07 g/mol. Its IUPAC name is (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride
PubChem CID153436736
Molecular FormulaC12H25BCl2N4O6
Molecular Weight403.07 g/mol
Exact Mass402.12
IUPAC Name(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC(=O)C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H23BN4O6.2ClH/c14-8(3-9(15)18)10(19)17-5-7(1-2-13(22)23)4-12(16,6-17)11(20)21;;/h7-8,22-23H,1-6,14,16H2,(H2,15,18)(H,20,21);2*1H/t7-,8-,12+;;/m0../s1
InChIKeyHZTXPCJEHWYHCD-LTWOSEHXSA-N
XLogP-2.47
TPSA193.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.07
LogP ≤ 5-2.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
CID 153436763
(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148568500
(3R,5S)-3-amino-1-[(2S)-2-amino-4-carboxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 161098779
3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride
CID 162327453
(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
CID 174011888
(5R)-1-amino-3-(aminomethyl)-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 145395412
3-amino-4-(3,4-dimethylpyrrolidin-1-yl)-4-oxobutanamide;hydrochloride
CID 119957492
1-(2,4-diamino-4-oxobutanoyl)azetidine-3-carboxylic acid
CID 79309421
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-oxobutanamide;hydrochloride
CID 119957439
3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
CID 62215546
(3R,5S)-5-(2-boronoethyl)-1-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
CID 148652150
3-amino-4-[3-(methanesulfonamidomethyl)piperidin-1-yl]-4-oxobutanamide
CID 60964076

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride?
The IUPAC name of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride (CID 153436736) is (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride is Cl.Cl.NC(=O)C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride?
The InChIKey is HZTXPCJEHWYHCD-LTWOSEHXSA-N. The full InChI is InChI=1S/C12H23BN4O6.2ClH/c14-8(3-9(15)18)10(19)17-5-7(1-2-13(22)23)4-12(16,6-17)11(20)21;;/h7-8,22-23H,1-6,14,16H2,(H2,15,18)(H,20,21);2*1H/t7-,8-,12+;;/m0../s1.
What are the key properties of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride?
(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 403.07 g/mol, XLogP of -2.47, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 153436736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).