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

C24H33BF2N4O5 — CID 142596382

IUPAC[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C24H33BF2N4O5/c1-23(2,31-11-9-24(26,27)16-31)13-18(14-28)21(32)30-10-8-19(15-30)36-22(33)29-20(25(34)35)12-17-6-4-3-5-7-17/h3-7,18-20,34-35H,8-13,15-16H2,1-2H3,(H,29,33)/t18?,19-,20-/m0/s1
InChIKeyXLLXGSKUXGTLCN-YPJRHXLCSA-N
MW506.36 g/mol
LogP1.59
Rot. Bonds9

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

[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 142596382) has the molecular formula C24H33BF2N4O5 and a molecular weight of 506.36 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID142596382
Molecular FormulaC24H33BF2N4O5
Molecular Weight506.36 g/mol
Exact Mass506.25
IUPAC Name[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(CC(C#N)C(=O)N1CC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C24H33BF2N4O5/c1-23(2,31-11-9-24(26,27)16-31)13-18(14-28)21(32)30-10-8-19(15-30)36-22(33)29-20(25(34)35)12-17-6-4-3-5-7-17/h3-7,18-20,34-35H,8-13,15-16H2,1-2H3,(H,29,33)/t18?,19-,20-/m0/s1
InChIKeyXLLXGSKUXGTLCN-YPJRHXLCSA-N
XLogP1.59
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 51.59
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-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (CID 142596382) is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(CC(C#N)C(=O)N1CC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1.
What is the InChIKey of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is XLLXGSKUXGTLCN-YPJRHXLCSA-N. The full InChI is InChI=1S/C24H33BF2N4O5/c1-23(2,31-11-9-24(26,27)16-31)13-18(14-28)21(32)30-10-8-19(15-30)36-22(33)29-20(25(34)35)12-17-6-4-3-5-7-17/h3-7,18-20,34-35H,8-13,15-16H2,1-2H3,(H,29,33)/t18?,19-,20-/m0/s1.
What are the key properties of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 506.36 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 142596382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).