[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid

C24H31BN4O5 — CID 155607181

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
SMILES[C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C24H31BN4O5/c1-24(2,3)13-19(26-4)22(30)29-11-7-8-17(29)14-27-23(31)28-21(25(32)33)12-16-15-34-20-10-6-5-9-18(16)20/h5-6,9-10,13,15,17,21,32-33H,7-8,11-12,14H2,1-3H3,(H2,27,28,31)/t17-,21+/m1/s1
InChIKeyRLZIJNDPJBKSGH-UTKZUKDTSA-N
MW466.35 g/mol
LogP2.50
Rot. Bonds7

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid (PubChem CID 155607181) has the molecular formula C24H31BN4O5 and a molecular weight of 466.35 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
PubChem CID155607181
Molecular FormulaC24H31BN4O5
Molecular Weight466.35 g/mol
Exact Mass466.24
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
SMILES[C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C24H31BN4O5/c1-24(2,3)13-19(26-4)22(30)29-11-7-8-17(29)14-27-23(31)28-21(25(32)33)12-16-15-34-20-10-6-5-9-18(16)20/h5-6,9-10,13,15,17,21,32-33H,7-8,11-12,14H2,1-3H3,(H2,27,28,31)/t17-,21+/m1/s1
InChIKeyRLZIJNDPJBKSGH-UTKZUKDTSA-N
XLogP2.50
TPSA119.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596399
1-(cyclopentylmethyl)-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;2-isocyano-4,4-dimethylpent-2-enoic acid;1-[[(2S)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;methane
CID 157231886
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277670
[(1R)-2-phenyl-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596603
[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
CID 142596388
1-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 163461184
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277798

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid (CID 155607181) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid is [C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
The InChIKey is RLZIJNDPJBKSGH-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H31BN4O5/c1-24(2,3)13-19(26-4)22(30)29-11-7-8-17(29)14-27-23(31)28-21(25(32)33)12-16-15-34-20-10-6-5-9-18(16)20/h5-6,9-10,13,15,17,21,32-33H,7-8,11-12,14H2,1-3H3,(H2,27,28,31)/t17-,21+/m1/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid has a molecular weight of 466.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid is sourced from PubChem (CID 155607181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).