[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid

C33H44BN3O7 — CID 174135864

IUPAC[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(Cc1cccc(CCOC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)C(C#N)C(=O)N(C1CCOCC1)C1CCOCC1
InChIInChI=1S/C33H44BN3O7/c1-24(30(23-35)32(38)37(28-11-15-42-16-12-28)29-13-17-43-18-14-29)20-27-9-5-8-26(21-27)10-19-44-33(39)36-31(34(40)41)22-25-6-3-2-4-7-25/h2-9,21,24,28-31,40-41H,10-20,22H2,1H3,(H,36,39)/t24?,30?,31-/m0/s1
InChIKeyOWBWSXZVJFXDLG-ZDKODALBSA-N
MW605.54 g/mol
LogP3.08
Rot. Bonds13

About [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 174135864) has the molecular formula C33H44BN3O7 and a molecular weight of 605.54 g/mol. Its IUPAC name is [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID174135864
Molecular FormulaC33H44BN3O7
Molecular Weight605.54 g/mol
Exact Mass605.33
IUPAC Name[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(Cc1cccc(CCOC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)C(C#N)C(=O)N(C1CCOCC1)C1CCOCC1
InChIInChI=1S/C33H44BN3O7/c1-24(30(23-35)32(38)37(28-11-15-42-16-12-28)29-13-17-43-18-14-29)20-27-9-5-8-26(21-27)10-19-44-33(39)36-31(34(40)41)22-25-6-3-2-4-7-25/h2-9,21,24,28-31,40-41H,10-20,22H2,1H3,(H,36,39)/t24?,30?,31-/m0/s1
InChIKeyOWBWSXZVJFXDLG-ZDKODALBSA-N
XLogP3.08
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135808
[(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid
CID 174136006
ethane;N-ethyl-N-methylpropan-2-amine;[1-[2-(3-methylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;3-oxopropanenitrile
CID 142595977
[1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 175045479
[1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175045474
[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
CID 164850560
[(1R)-1-[2-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174135820
2-cyano-N-methyl-N-(oxolan-3-yl)-3-phenylpropanamide
CID 82737962
[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 147589383
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 151009689
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid (CID 174135864) is [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid is CC(Cc1cccc(CCOC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1)C(C#N)C(=O)N(C1CCOCC1)C1CCOCC1.
What is the InChIKey of [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is OWBWSXZVJFXDLG-ZDKODALBSA-N. The full InChI is InChI=1S/C33H44BN3O7/c1-24(30(23-35)32(38)37(28-11-15-42-16-12-28)29-13-17-43-18-14-29)20-27-9-5-8-26(21-27)10-19-44-33(39)36-31(34(40)41)22-25-6-3-2-4-7-25/h2-9,21,24,28-31,40-41H,10-20,22H2,1H3,(H,36,39)/t24?,30?,31-/m0/s1.
What are the key properties of [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 605.54 g/mol, XLogP of 3.08, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174135864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).