[(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid

C28H43BN4O6 — CID 174000662

IUPAC[(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESC=CC(C)N(CCOC(=O)N[C@@H](Cc1ccccc1)B(O)O)C(=O)C(C)(C#N)CC(C)(C)N1CCO[C@H](C)C1
InChIInChI=1S/C28H43BN4O6/c1-7-21(2)33(14-16-39-26(35)31-24(29(36)37)17-23-11-9-8-10-12-23)25(34)28(6,20-30)19-27(4,5)32-13-15-38-22(3)18-32/h7-12,21-22,24,36-37H,1,13-19H2,2-6H3,(H,31,35)/t21?,22-,24+,28?/m1/s1
InChIKeyZSNQCZXUMRSEFX-UWLKXGSZSA-N
MW542.49 g/mol
LogP2.16
Rot. Bonds13

About [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 174000662) has the molecular formula C28H43BN4O6 and a molecular weight of 542.49 g/mol. Its IUPAC name is [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID174000662
Molecular FormulaC28H43BN4O6
Molecular Weight542.49 g/mol
Exact Mass542.33
IUPAC Name[(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESC=CC(C)N(CCOC(=O)N[C@@H](Cc1ccccc1)B(O)O)C(=O)C(C)(C#N)CC(C)(C)N1CCO[C@H](C)C1
InChIInChI=1S/C28H43BN4O6/c1-7-21(2)33(14-16-39-26(35)31-24(29(36)37)17-23-11-9-8-10-12-23)25(34)28(6,20-30)19-27(4,5)32-13-15-38-22(3)18-32/h7-12,21-22,24,36-37H,1,13-19H2,2-6H3,(H,31,35)/t21?,22-,24+,28?/m1/s1
InChIKeyZSNQCZXUMRSEFX-UWLKXGSZSA-N
XLogP2.16
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 146835888
[(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
[(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-[[(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-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 174151318
[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135864
[(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-[[(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-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
CID 160767450
2-[4-(carboxymethyl)-2-[(1R)-1-[[(3R)-1-[2-cyano-5-methyl-5-[(2R)-2-methylmorpholin-4-yl]hexanoyl]azepan-3-yl]oxycarbonylamino]-2-phenylethyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 170703565
[(1R)-1-[[(3S)-1-[4-[(8aR)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-cyano-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596260
[(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 174000677

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid (CID 174000662) is [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid is C=CC(C)N(CCOC(=O)N[C@@H](Cc1ccccc1)B(O)O)C(=O)C(C)(C#N)CC(C)(C)N1CCO[C@H](C)C1.
What is the InChIKey of [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is ZSNQCZXUMRSEFX-UWLKXGSZSA-N. The full InChI is InChI=1S/C28H43BN4O6/c1-7-21(2)33(14-16-39-26(35)31-24(29(36)37)17-23-11-9-8-10-12-23)25(34)28(6,20-30)19-27(4,5)32-13-15-38-22(3)18-32/h7-12,21-22,24,36-37H,1,13-19H2,2-6H3,(H,31,35)/t21?,22-,24+,28?/m1/s1.
What are the key properties of [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 542.49 g/mol, XLogP of 2.16, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-[but-3-en-2-yl-[2-cyano-2,4-dimethyl-4-[(2R)-2-methylmorpholin-4-yl]pentanoyl]amino]ethoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174000662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).