[(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C28H40BF3N4O5 — CID 163495661

IUPAC[(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(CC(C)(C)N1CC[C@@H](F)C1)C(C#N)C(=O)N1C[C@@H](F)C[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C28H40BF3N4O5/c1-18(12-27(2,3)35-10-9-21(31)15-35)23(14-33)25(37)36-16-22(32)13-28(36,4)17-41-26(38)34-24(29(39)40)11-19-5-7-20(30)8-6-19/h5-8,18,21-24,39-40H,9-13,15-17H2,1-4H3,(H,34,38)/t18?,21-,22+,23?,24+,28-/m1/s1
InChIKeyCQLIMNWEPWTDPO-UWWWNNKCSA-N
MW580.46 g/mol
LogP2.79
Rot. Bonds11

About [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 163495661) has the molecular formula C28H40BF3N4O5 and a molecular weight of 580.46 g/mol. Its IUPAC name is [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID163495661
Molecular FormulaC28H40BF3N4O5
Molecular Weight580.46 g/mol
Exact Mass580.30
IUPAC Name[(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(CC(C)(C)N1CC[C@@H](F)C1)C(C#N)C(=O)N1C[C@@H](F)C[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C28H40BF3N4O5/c1-18(12-27(2,3)35-10-9-21(31)15-35)23(14-33)25(37)36-16-22(32)13-28(36,4)17-41-26(38)34-24(29(39)40)11-19-5-7-20(30)8-6-19/h5-8,18,21-24,39-40H,9-13,15-17H2,1-4H3,(H,34,38)/t18?,21-,22+,23?,24+,28-/m1/s1
InChIKeyCQLIMNWEPWTDPO-UWWWNNKCSA-N
XLogP2.79
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.46
LogP ≤ 52.79
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,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 163495661) is [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(CC(C)(C)N1CC[C@@H](F)C1)C(C#N)C(=O)N1C[C@@H](F)C[C@]1(C)COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The InChIKey is CQLIMNWEPWTDPO-UWWWNNKCSA-N. The full InChI is InChI=1S/C28H40BF3N4O5/c1-18(12-27(2,3)35-10-9-21(31)15-35)23(14-33)25(37)36-16-22(32)13-28(36,4)17-41-26(38)34-24(29(39)40)11-19-5-7-20(30)8-6-19/h5-8,18,21-24,39-40H,9-13,15-17H2,1-4H3,(H,34,38)/t18?,21-,22+,23?,24+,28-/m1/s1.
What are the key properties of [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
[(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 580.46 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R,4S)-1-[2-cyano-5-[(3R)-3-fluoropyrrolidin-1-yl]-3,5-dimethylhexanoyl]-4-fluoro-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 163495661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).