[(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid

C18H29BN4O4 — CID 164623153

IUPAC[(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid
SMILESCCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)B(O)O
InChIInChI=1S/C18H29BN4O4/c1-2-6-14(22-18(25)15-12-20-9-10-21-15)17(24)23-16(19(26)27)11-13-7-4-3-5-8-13/h9-10,12-14,16,26-27H,2-8,11H2,1H3,(H,22,25)(H,23,24)/t14-,16+/m1/s1
InChIKeySTKMZKZRHPKSNS-ZBFHGGJFSA-N
MW376.27 g/mol
LogP0.84
Rot. Bonds9

About [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid

[(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid (PubChem CID 164623153) has the molecular formula C18H29BN4O4 and a molecular weight of 376.27 g/mol. Its IUPAC name is [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid
PubChem CID164623153
Molecular FormulaC18H29BN4O4
Molecular Weight376.27 g/mol
Exact Mass376.23
IUPAC Name[(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid
SMILESCCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)B(O)O
InChIInChI=1S/C18H29BN4O4/c1-2-6-14(22-18(25)15-12-20-9-10-21-15)17(24)23-16(19(26)27)11-13-7-4-3-5-8-13/h9-10,12-14,16,26-27H,2-8,11H2,1H3,(H,22,25)(H,23,24)/t14-,16+/m1/s1
InChIKeySTKMZKZRHPKSNS-ZBFHGGJFSA-N
XLogP0.84
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid (CID 164623153) is [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid is CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)B(O)O.
What is the InChIKey of [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid?
The InChIKey is STKMZKZRHPKSNS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H29BN4O4/c1-2-6-14(22-18(25)15-12-20-9-10-21-15)17(24)23-16(19(26)27)11-13-7-4-3-5-8-13/h9-10,12-14,16,26-27H,2-8,11H2,1H3,(H,22,25)(H,23,24)/t14-,16+/m1/s1.
What are the key properties of [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid?
[(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid has a molecular weight of 376.27 g/mol, XLogP of 0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-cyclohexyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 164623153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).