[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid

C27H36BN3O5 — CID 174135808

IUPAC[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCCN(CC)C(=O)C(C#N)C(C)Cc1cccc(CCOC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C27H36BN3O5/c1-4-31(5-2)26(32)24(19-29)20(3)16-23-13-9-12-22(17-23)14-15-36-27(33)30-25(28(34)35)18-21-10-7-6-8-11-21/h6-13,17,20,24-25,34-35H,4-5,14-16,18H2,1-3H3,(H,30,33)/t20?,24?,25-/m0/s1
InChIKeyXLVVDWALJKQPGQ-VZTJNBFISA-N
MW493.41 g/mol
LogP2.77
Rot. Bonds13

About [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 174135808) has the molecular formula C27H36BN3O5 and a molecular weight of 493.41 g/mol. Its IUPAC name is [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID174135808
Molecular FormulaC27H36BN3O5
Molecular Weight493.41 g/mol
Exact Mass493.27
IUPAC Name[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCCN(CC)C(=O)C(C#N)C(C)Cc1cccc(CCOC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C27H36BN3O5/c1-4-31(5-2)26(32)24(19-29)20(3)16-23-13-9-12-22(17-23)14-15-36-27(33)30-25(28(34)35)18-21-10-7-6-8-11-21/h6-13,17,20,24-25,34-35H,4-5,14-16,18H2,1-3H3,(H,30,33)/t20?,24?,25-/m0/s1
InChIKeyXLVVDWALJKQPGQ-VZTJNBFISA-N
XLogP2.77
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135864
ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile
CID 142595977
[(1R)-1-[2-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174135820
[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
CID 174135679
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 142595821
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]ethylcarbamoylamino]-2-phenylethyl]boronic acid
CID 162573317
2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide
CID 170263578
(2S)-2-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 61153941
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid (CID 174135808) is [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid is CCN(CC)C(=O)C(C#N)C(C)Cc1cccc(CCOC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is XLVVDWALJKQPGQ-VZTJNBFISA-N. The full InChI is InChI=1S/C27H36BN3O5/c1-4-31(5-2)26(32)24(19-29)20(3)16-23-13-9-12-22(17-23)14-15-36-27(33)30-25(28(34)35)18-21-10-7-6-8-11-21/h6-13,17,20,24-25,34-35H,4-5,14-16,18H2,1-3H3,(H,30,33)/t20?,24?,25-/m0/s1.
What are the key properties of [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 493.41 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174135808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).