[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid

C27H41BN4O6 — CID 174151315

IUPAC[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CCCC[C@H](OC(=O)N[C@@H](CCc2ccccc2)B(O)O)C1)N1CCOCC1
InChIInChI=1S/C27H41BN4O6/c1-27(2,32-14-16-37-17-15-32)18-22(19-29)25(33)31-13-7-6-10-23(20-31)38-26(34)30-24(28(35)36)12-11-21-8-4-3-5-9-21/h3-5,8-9,22-24,35-36H,6-7,10-18,20H2,1-2H3,(H,30,34)/t22?,23-,24-/m0/s1
InChIKeyBJYPUNHRWVZIMH-VYCPFJESSA-N
MW528.46 g/mol
LogP1.75
Rot. Bonds10

About [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid

[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid (PubChem CID 174151315) has the molecular formula C27H41BN4O6 and a molecular weight of 528.46 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid
PubChem CID174151315
Molecular FormulaC27H41BN4O6
Molecular Weight528.46 g/mol
Exact Mass528.31
IUPAC Name[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CCCC[C@H](OC(=O)N[C@@H](CCc2ccccc2)B(O)O)C1)N1CCOCC1
InChIInChI=1S/C27H41BN4O6/c1-27(2,32-14-16-37-17-15-32)18-22(19-29)25(33)31-13-7-6-10-23(20-31)38-26(34)30-24(28(35)36)12-11-21-8-4-3-5-9-21/h3-5,8-9,22-24,35-36H,6-7,10-18,20H2,1-2H3,(H,30,34)/t22?,23-,24-/m0/s1
InChIKeyBJYPUNHRWVZIMH-VYCPFJESSA-N
XLogP1.75
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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-[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)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 174151318
[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
CID 174151121
2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 170703565
[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584513
[(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-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
1-[(2R)-2-cyano-4-phenylbutanoyl]piperidine-4-carboxamide
CID 124733844
[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 174000656
[(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate
CID 163514909
[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919882

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid (CID 174151315) is [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid is CC(C)(CC(C#N)C(=O)N1CCCC[C@H](OC(=O)N[C@@H](CCc2ccccc2)B(O)O)C1)N1CCOCC1.
What is the InChIKey of [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid?
The InChIKey is BJYPUNHRWVZIMH-VYCPFJESSA-N. The full InChI is InChI=1S/C27H41BN4O6/c1-27(2,32-14-16-37-17-15-32)18-22(19-29)25(33)31-13-7-6-10-23(20-31)38-26(34)30-24(28(35)36)12-11-21-8-4-3-5-9-21/h3-5,8-9,22-24,35-36H,6-7,10-18,20H2,1-2H3,(H,30,34)/t22?,23-,24-/m0/s1.
What are the key properties of [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid?
[(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid has a molecular weight of 528.46 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(3S)-1-(2-cyano-4-methyl-4-morpholin-4-ylpentanoyl)azepan-3-yl]oxycarbonylamino]-3-phenylpropyl]boronic acid is sourced from PubChem (CID 174151315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).