[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid

C29H42BF3N4O5 — CID 142596519

IUPAC[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
SMILESCC1(C)CCN(C(C)(C)CC(C)(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)B(O)O)C2)C1
InChIInChI=1S/C29H42BF3N4O5/c1-26(2)12-14-37(19-26)27(3,4)17-28(5,18-34)24(38)36-13-6-7-22(16-36)42-25(39)35-23(30(40)41)15-20-8-10-21(11-9-20)29(31,32)33/h8-11,22-23,40-41H,6-7,12-17,19H2,1-5H3,(H,35,39)/t22-,23-,28?/m0/s1
InChIKeySUAKPPYWHFGACI-LHZJRAGZSA-N
MW594.48 g/mol
LogP3.78
Rot. Bonds9

About [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid

[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid (PubChem CID 142596519) has the molecular formula C29H42BF3N4O5 and a molecular weight of 594.48 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
PubChem CID142596519
Molecular FormulaC29H42BF3N4O5
Molecular Weight594.48 g/mol
Exact Mass594.32
IUPAC Name[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
SMILESCC1(C)CCN(C(C)(C)CC(C)(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)B(O)O)C2)C1
InChIInChI=1S/C29H42BF3N4O5/c1-26(2)12-14-37(19-26)27(3,4)17-28(5,18-34)24(38)36-13-6-7-22(16-36)42-25(39)35-23(30(40)41)15-20-8-10-21(11-9-20)29(31,32)33/h8-11,22-23,40-41H,6-7,12-17,19H2,1-5H3,(H,35,39)/t22-,23-,28?/m0/s1
InChIKeySUAKPPYWHFGACI-LHZJRAGZSA-N
XLogP3.78
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.48
LogP ≤ 53.78
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-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid (CID 142596519) is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid is CC1(C)CCN(C(C)(C)CC(C)(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)B(O)O)C2)C1.
What is the InChIKey of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
The InChIKey is SUAKPPYWHFGACI-LHZJRAGZSA-N. The full InChI is InChI=1S/C29H42BF3N4O5/c1-26(2)12-14-37(19-26)27(3,4)17-28(5,18-34)24(38)36-13-6-7-22(16-36)42-25(39)35-23(30(40)41)15-20-8-10-21(11-9-20)29(31,32)33/h8-11,22-23,40-41H,6-7,12-17,19H2,1-5H3,(H,35,39)/t22-,23-,28?/m0/s1.
What are the key properties of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid has a molecular weight of 594.48 g/mol, XLogP of 3.78, 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-dimethylpyrrolidin-1-yl)-2,4-dimethylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid is sourced from PubChem (CID 142596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).