[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

C19H26BN3O5 — CID 174151318

IUPAC[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C#N)C(=O)N1CCCC[C@@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1
InChIInChI=1S/C19H26BN3O5/c1-14(12-21)18(24)23-10-6-5-9-16(13-23)28-19(25)22-17(20(26)27)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-17,26-27H,5-6,9-11,13H2,1H3,(H,22,25)/t14?,16-,17+/m1/s1
InChIKeyFFQJAHVDYQRUAP-XMKPYSNPSA-N
MW387.25 g/mol
LogP0.88
Rot. Bonds6

About [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 174151318) has the molecular formula C19H26BN3O5 and a molecular weight of 387.25 g/mol. Its IUPAC name is [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID174151318
Molecular FormulaC19H26BN3O5
Molecular Weight387.25 g/mol
Exact Mass387.20
IUPAC Name[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C#N)C(=O)N1CCCC[C@@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1
InChIInChI=1S/C19H26BN3O5/c1-14(12-21)18(24)23-10-6-5-9-16(13-23)28-19(25)22-17(20(26)27)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-17,26-27H,5-6,9-11,13H2,1H3,(H,22,25)/t14?,16-,17+/m1/s1
InChIKeyFFQJAHVDYQRUAP-XMKPYSNPSA-N
XLogP0.88
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
CID 174000630
2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile
CID 142596132
[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584513
[(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 174000677
[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid
CID 174151315
[(1R)-1-[[(3S)-1-[4-[(8aR)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-cyano-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596260
[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
CID 174151121
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 154639199
[2-(4-fluorophenyl)-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584466
[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
CID 160767450
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
(2R)-2-amino-1-[(3S)-3-methoxypiperidin-1-yl]-3-phenylpropan-1-one
CID 124590633

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (CID 174151318) is [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is CC(C#N)C(=O)N1CCCC[C@@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1.
What is the InChIKey of [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is FFQJAHVDYQRUAP-XMKPYSNPSA-N. The full InChI is InChI=1S/C19H26BN3O5/c1-14(12-21)18(24)23-10-6-5-9-16(13-23)28-19(25)22-17(20(26)27)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-17,26-27H,5-6,9-11,13H2,1H3,(H,22,25)/t14?,16-,17+/m1/s1.
What are the key properties of [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 387.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174151318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).