[(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

C26H38BFN4O5 — CID 147717140

IUPAC[(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CC[C@H](F)C1
InChIInChI=1S/C26H38BFN4O5/c1-25(2,31-13-10-21(28)17-31)15-20(16-29)23(33)32-12-7-11-26(32,3)18-37-24(34)30-22(27(35)36)14-19-8-5-4-6-9-19/h4-6,8-9,20-22,35-36H,7,10-15,17-18H2,1-3H3,(H,30,34)/t20?,21-,22-,26+/m0/s1
InChIKeyGVVQPAQNRITXLG-QMXBHJOJSA-N
MW516.42 g/mol
LogP2.07
Rot. Bonds10

About [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 147717140) has the molecular formula C26H38BFN4O5 and a molecular weight of 516.42 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID147717140
Molecular FormulaC26H38BFN4O5
Molecular Weight516.42 g/mol
Exact Mass516.29
IUPAC Name[(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CC[C@H](F)C1
InChIInChI=1S/C26H38BFN4O5/c1-25(2,31-13-10-21(28)17-31)15-20(16-29)23(33)32-12-7-11-26(32,3)18-37-24(34)30-22(27(35)36)14-19-8-5-4-6-9-19/h4-6,8-9,20-22,35-36H,7,10-15,17-18H2,1-3H3,(H,30,34)/t20?,21-,22-,26+/m0/s1
InChIKeyGVVQPAQNRITXLG-QMXBHJOJSA-N
XLogP2.07
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 147717140) is [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(CC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CC[C@H](F)C1.
What is the InChIKey of [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is GVVQPAQNRITXLG-QMXBHJOJSA-N. The full InChI is InChI=1S/C26H38BFN4O5/c1-25(2,31-13-10-21(28)17-31)15-20(16-29)23(33)32-12-7-11-26(32,3)18-37-24(34)30-22(27(35)36)14-19-8-5-4-6-9-19/h4-6,8-9,20-22,35-36H,7,10-15,17-18H2,1-3H3,(H,30,34)/t20?,21-,22-,26+/m0/s1.
What are the key properties of [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 516.42 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 147717140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).