5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

C23H23BClN3O6 — CID 163774402

IUPAC5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCOc1ccc2c(c1)OB([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(Cl)ccc1C#N)OC2=O
InChIInChI=1S/C23H23BClN3O6/c1-13(2)8-20(24-33-19-10-16(32-3)6-7-17(19)23(31)34-24)28-21(29)12-27-22(30)18-9-15(25)5-4-14(18)11-26/h4-7,9-10,13,20H,8,12H2,1-3H3,(H,27,30)(H,28,29)/t20-/m0/s1
InChIKeyMJECQYLOKDIQFJ-FQEVSTJZSA-N
MW483.72 g/mol
LogP2.76
Rot. Bonds8

About 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (PubChem CID 163774402) has the molecular formula C23H23BClN3O6 and a molecular weight of 483.72 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
PubChem CID163774402
Molecular FormulaC23H23BClN3O6
Molecular Weight483.72 g/mol
Exact Mass483.14
IUPAC Name5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCOc1ccc2c(c1)OB([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(Cl)ccc1C#N)OC2=O
InChIInChI=1S/C23H23BClN3O6/c1-13(2)8-20(24-33-19-10-16(32-3)6-7-17(19)23(31)34-24)28-21(29)12-27-22(30)18-9-15(25)5-4-14(18)11-26/h4-7,9-10,13,20H,8,12H2,1-3H3,(H,27,30)(H,28,29)/t20-/m0/s1
InChIKeyMJECQYLOKDIQFJ-FQEVSTJZSA-N
XLogP2.76
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.72
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 163475472
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759178
2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 153048772
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(5R)-4-oxo-5-phenyl-1,3,2-dioxaborolan-2-yl]butyl]amino]-2-oxoethyl]benzamide
CID 69035657
N-[2-[[(1R)-1-[4,4-bis[2-(dimethylamino)-2-oxoethyl]-5-oxo-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
CID 140759194
N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 163757720
(4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 154504530
(4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 76967437
2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 142418320
2-[(1R)-1-[[2-[(2-bromo-5-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(carboxymethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 145402756
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane
CID 142533840
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759242

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (CID 163774402) is 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is COc1ccc2c(c1)OB([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(Cl)ccc1C#N)OC2=O.
What is the InChIKey of 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The InChIKey is MJECQYLOKDIQFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23BClN3O6/c1-13(2)8-20(24-33-19-10-16(32-3)6-7-17(19)23(31)34-24)28-21(29)12-27-22(30)18-9-15(25)5-4-14(18)11-26/h4-7,9-10,13,20H,8,12H2,1-3H3,(H,27,30)(H,28,29)/t20-/m0/s1.
What are the key properties of 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide has a molecular weight of 483.72 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 163774402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).