[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

C29H41BN4O6 — CID 154639157

IUPAC[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESC[C@H]1CN(C(C)(C)C=C(C#N)C(=O)N2C3CCC2(COC(=O)N[C@@H](Cc2ccccc2)B(O)O)CC3)C[C@H](C)O1
InChIInChI=1S/C29H41BN4O6/c1-20-17-33(18-21(2)40-20)28(3,4)15-23(16-31)26(35)34-24-10-12-29(34,13-11-24)19-39-27(36)32-25(30(37)38)14-22-8-6-5-7-9-22/h5-9,15,20-21,24-25,37-38H,10-14,17-19H2,1-4H3,(H,32,36)/t20-,21-,24?,25-,29?/m0/s1
InChIKeyNHTYCEJOKVJPLX-BBXZKNIQSA-N
MW552.48 g/mol
LogP2.20
Rot. Bonds9

About [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 154639157) has the molecular formula C29H41BN4O6 and a molecular weight of 552.48 g/mol. Its IUPAC name is [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID154639157
Molecular FormulaC29H41BN4O6
Molecular Weight552.48 g/mol
Exact Mass552.31
IUPAC Name[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESC[C@H]1CN(C(C)(C)C=C(C#N)C(=O)N2C3CCC2(COC(=O)N[C@@H](Cc2ccccc2)B(O)O)CC3)C[C@H](C)O1
InChIInChI=1S/C29H41BN4O6/c1-20-17-33(18-21(2)40-20)28(3,4)15-23(16-31)26(35)34-24-10-12-29(34,13-11-24)19-39-27(36)32-25(30(37)38)14-22-8-6-5-7-9-22/h5-9,15,20-21,24-25,37-38H,10-14,17-19H2,1-4H3,(H,32,36)/t20-,21-,24?,25-,29?/m0/s1
InChIKeyNHTYCEJOKVJPLX-BBXZKNIQSA-N
XLogP2.20
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 151555117
[(1R)-1-[[7-(2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid;[7-(2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(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]carbamate;[(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]azanium;chloride
CID 159004220
[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 153277787
[(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 153277881
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 154639199
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 153277840
[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 147332243
[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
CID 154639135
[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 174000656
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
CID 153277788
[(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 153277629
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride
CID 159782405

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 154639157) is [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is C[C@H]1CN(C(C)(C)C=C(C#N)C(=O)N2C3CCC2(COC(=O)N[C@@H](Cc2ccccc2)B(O)O)CC3)C[C@H](C)O1.
What is the InChIKey of [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is NHTYCEJOKVJPLX-BBXZKNIQSA-N. The full InChI is InChI=1S/C29H41BN4O6/c1-20-17-33(18-21(2)40-20)28(3,4)15-23(16-31)26(35)34-24-10-12-29(34,13-11-24)19-39-27(36)32-25(30(37)38)14-22-8-6-5-7-9-22/h5-9,15,20-21,24-25,37-38H,10-14,17-19H2,1-4H3,(H,32,36)/t20-,21-,24?,25-,29?/m0/s1.
What are the key properties of [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 552.48 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 154639157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).