[(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

C25H35BF2N4O5 — CID 142596171

IUPAC[(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C[C@H](C#N)C(=O)N1CCC[C@@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C25H35BF2N4O5/c1-24(2,32-12-10-25(27,28)17-32)14-19(15-29)22(33)31-11-6-9-20(16-31)37-23(34)30-21(26(35)36)13-18-7-4-3-5-8-18/h3-5,7-8,19-21,35-36H,6,9-14,16-17H2,1-2H3,(H,30,34)/t19-,20-,21+/m1/s1
InChIKeyQKWZNOTXABGQBU-NJYVYQBISA-N
MW520.39 g/mol
LogP1.98
Rot. Bonds9

About [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 142596171) has the molecular formula C25H35BF2N4O5 and a molecular weight of 520.39 g/mol. Its IUPAC name is [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID142596171
Molecular FormulaC25H35BF2N4O5
Molecular Weight520.39 g/mol
Exact Mass520.27
IUPAC Name[(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C[C@H](C#N)C(=O)N1CCC[C@@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C25H35BF2N4O5/c1-24(2,32-12-10-25(27,28)17-32)14-19(15-29)22(33)31-11-6-9-20(16-31)37-23(34)30-21(26(35)36)13-18-7-4-3-5-8-18/h3-5,7-8,19-21,35-36H,6,9-14,16-17H2,1-2H3,(H,30,34)/t19-,20-,21+/m1/s1
InChIKeyQKWZNOTXABGQBU-NJYVYQBISA-N
XLogP1.98
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 51.98
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-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (CID 142596171) is [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(C[C@H](C#N)C(=O)N1CCC[C@@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1.
What is the InChIKey of [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is QKWZNOTXABGQBU-NJYVYQBISA-N. The full InChI is InChI=1S/C25H35BF2N4O5/c1-24(2,32-12-10-25(27,28)17-32)14-19(15-29)22(33)31-11-6-9-20(16-31)37-23(34)30-21(26(35)36)13-18-7-4-3-5-8-18/h3-5,7-8,19-21,35-36H,6,9-14,16-17H2,1-2H3,(H,30,34)/t19-,20-,21+/m1/s1.
What are the key properties of [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 520.39 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 142596171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).