[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C26H36BF3N4O5 — CID 153263799

IUPAC[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)N1CCC(F)(F)C1
InChIInChI=1S/C26H36BF3N4O5/c1-24(2,33-12-10-26(29,30)16-33)14-19(15-31)22(35)34-11-4-9-25(34,3)17-39-23(36)32-21(27(37)38)13-18-5-7-20(28)8-6-18/h5-8,19,21,37-38H,4,9-14,16-17H2,1-3H3,(H,32,36)/t19?,21-,25+/m0/s1
InChIKeyWVTNIJSMAAQEHH-ATUDWTFSSA-N
MW552.40 g/mol
LogP2.51
Rot. Bonds10

About [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 153263799) has the molecular formula C26H36BF3N4O5 and a molecular weight of 552.40 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID153263799
Molecular FormulaC26H36BF3N4O5
Molecular Weight552.40 g/mol
Exact Mass552.27
IUPAC Name[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)N1CCC(F)(F)C1
InChIInChI=1S/C26H36BF3N4O5/c1-24(2,33-12-10-26(29,30)16-33)14-19(15-31)22(35)34-11-4-9-25(34,3)17-39-23(36)32-21(27(37)38)13-18-5-7-20(28)8-6-18/h5-8,19,21,37-38H,4,9-14,16-17H2,1-3H3,(H,32,36)/t19?,21-,25+/m0/s1
InChIKeyWVTNIJSMAAQEHH-ATUDWTFSSA-N
XLogP2.51
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]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-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 153263799) is [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(C)(CC(C#N)C(=O)N1CCC[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)N1CCC(F)(F)C1.
What is the InChIKey of [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The InChIKey is WVTNIJSMAAQEHH-ATUDWTFSSA-N. The full InChI is InChI=1S/C26H36BF3N4O5/c1-24(2,33-12-10-26(29,30)16-33)14-19(15-31)22(35)34-11-4-9-25(34,3)17-39-23(36)32-21(27(37)38)13-18-5-7-20(28)8-6-18/h5-8,19,21,37-38H,4,9-14,16-17H2,1-3H3,(H,32,36)/t19?,21-,25+/m0/s1.
What are the key properties of [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 552.40 g/mol, XLogP of 2.51, 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-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 153263799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).