[(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

C27H38BN5O7 — CID 142596260

IUPAC[(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
SMILESCC(C)(CC(C#N)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCN2C(=O)OC[C@H]2C1
InChIInChI=1S/C27H38BN5O7/c1-27(2,32-11-12-33-21(16-32)18-39-26(33)36)14-20(15-29)24(34)31-10-6-9-22(17-31)40-25(35)30-23(28(37)38)13-19-7-4-3-5-8-19/h3-5,7-8,20-23,37-38H,6,9-14,16-18H2,1-2H3,(H,30,35)/t20?,21-,22+,23+/m1/s1
InChIKeyLZBUAEGSCYVHMD-WAPNKYRCSA-N
MW555.44 g/mol
LogP0.77
Rot. Bonds9

About [(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

[(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 (PubChem CID 142596260) has the molecular formula C27H38BN5O7 and a molecular weight of 555.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142596260
Molecular FormulaC27H38BN5O7
Molecular Weight555.44 g/mol
Exact Mass555.29
IUPAC Name[(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
SMILESCC(C)(CC(C#N)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCN2C(=O)OC[C@H]2C1
InChIInChI=1S/C27H38BN5O7/c1-27(2,32-11-12-33-21(16-32)18-39-26(33)36)14-20(15-29)24(34)31-10-6-9-22(17-31)40-25(35)30-23(28(37)38)13-19-7-4-3-5-8-19/h3-5,7-8,20-23,37-38H,6,9-14,16-18H2,1-2H3,(H,30,35)/t20?,21-,22+,23+/m1/s1
InChIKeyLZBUAEGSCYVHMD-WAPNKYRCSA-N
XLogP0.77
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(CC(C#N)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCN2C(=O)OC[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is LZBUAEGSCYVHMD-WAPNKYRCSA-N. The full InChI is InChI=1S/C27H38BN5O7/c1-27(2,32-11-12-33-21(16-32)18-39-26(33)36)14-20(15-29)24(34)31-10-6-9-22(17-31)40-25(35)30-23(28(37)38)13-19-7-4-3-5-8-19/h3-5,7-8,20-23,37-38H,6,9-14,16-18H2,1-2H3,(H,30,35)/t20?,21-,22+,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 555.44 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142596260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).