2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide

C24H32BCl2NO6 — CID 159630149

IUPAC2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@H](C(=O)CC(C)(C)C)O1
InChIInChI=1S/C24H32BCl2NO6/c1-14(2)8-15(25-33-21(11-22(31)34-25)20(30)12-24(3,4)5)9-17(29)13-28-23(32)18-10-16(26)6-7-19(18)27/h6-7,10,14-15,21H,8-9,11-13H2,1-5H3,(H,28,32)/t15-,21-/m1/s1
InChIKeyMOZZTSUQVPEKNA-QVKFZJNVSA-N
MW512.24 g/mol
LogP4.92
Rot. Bonds10

About 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide

2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide (PubChem CID 159630149) has the molecular formula C24H32BCl2NO6 and a molecular weight of 512.24 g/mol. Its IUPAC name is 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide
PubChem CID159630149
Molecular FormulaC24H32BCl2NO6
Molecular Weight512.24 g/mol
Exact Mass511.17
IUPAC Name2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@H](C(=O)CC(C)(C)C)O1
InChIInChI=1S/C24H32BCl2NO6/c1-14(2)8-15(25-33-21(11-22(31)34-25)20(30)12-24(3,4)5)9-17(29)13-28-23(32)18-10-16(26)6-7-19(18)27/h6-7,10,14-15,21H,8-9,11-13H2,1-5H3,(H,28,32)/t15-,21-/m1/s1
InChIKeyMOZZTSUQVPEKNA-QVKFZJNVSA-N
XLogP4.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-(4-oxo-1,3,6,2-dioxathiaborocan-2-yl)heptyl]benzamide
CID 162240363
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-[(5S,7S)-5,6,7-trimethyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]heptyl]benzamide
CID 161079016
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-[(5S,7R)-5,6,7-trimethyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]heptyl]benzamide
CID 161079014
methyl (4R,5R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-hydroxy-6-oxo-1,3,2-dioxaborinane-4-carboxylate
CID 148812758
2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid
CID 158156471
(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 152894402
(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide
CID 148754054
2,5-dichloro-N-[(4R)-4-[(2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159764581
2,5-dichloro-N-[(4R)-4-[(5R,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159555630
2-[2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(2-hydroxyprop-2-enyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 157152029
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide
CID 160939365
2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid
CID 147503907

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide (CID 159630149) is 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@H](C(=O)CC(C)(C)C)O1.
What is the InChIKey of 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide?
The InChIKey is MOZZTSUQVPEKNA-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H32BCl2NO6/c1-14(2)8-15(25-33-21(11-22(31)34-25)20(30)12-24(3,4)5)9-17(29)13-28-23(32)18-10-16(26)6-7-19(18)27/h6-7,10,14-15,21H,8-9,11-13H2,1-5H3,(H,28,32)/t15-,21-/m1/s1.
What are the key properties of 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide?
2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide has a molecular weight of 512.24 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide is sourced from PubChem (CID 159630149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).