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

C22H29BCl2N2O6 — CID 161079014

IUPAC2,5-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
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)[C@@H](C)N(C)[C@@H](C)C(=O)O1
InChIInChI=1S/C22H29BCl2N2O6/c1-12(2)8-15(23-32-21(30)13(3)27(5)14(4)22(31)33-23)9-17(28)11-26-20(29)18-10-16(24)6-7-19(18)25/h6-7,10,12-15H,8-9,11H2,1-5H3,(H,26,29)/t13-,14+,15-/m1/s1
InChIKeyUFQVFYGSXKGRBV-QLFBSQMISA-N
MW499.20 g/mol
LogP3.40
Rot. Bonds8

About 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

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 (PubChem CID 161079014) has the molecular formula C22H29BCl2N2O6 and a molecular weight of 499.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID161079014
Molecular FormulaC22H29BCl2N2O6
Molecular Weight499.20 g/mol
Exact Mass498.15
IUPAC Name2,5-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
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)[C@@H](C)N(C)[C@@H](C)C(=O)O1
InChIInChI=1S/C22H29BCl2N2O6/c1-12(2)8-15(23-32-21(30)13(3)27(5)14(4)22(31)33-23)9-17(28)11-26-20(29)18-10-16(24)6-7-19(18)25/h6-7,10,12-15H,8-9,11H2,1-5H3,(H,26,29)/t13-,14+,15-/m1/s1
InChIKeyUFQVFYGSXKGRBV-QLFBSQMISA-N
XLogP3.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-4-[(5R,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159555630
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
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-(4-oxo-1,3,6,2-dioxathiaborocan-2-yl)heptyl]benzamide
CID 162240363
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)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159630149
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-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid
CID 147503907
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)-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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)[C@@H](C)N(C)[C@@H](C)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is UFQVFYGSXKGRBV-QLFBSQMISA-N. The full InChI is InChI=1S/C22H29BCl2N2O6/c1-12(2)8-15(23-32-21(30)13(3)27(5)14(4)22(31)33-23)9-17(28)11-26-20(29)18-10-16(24)6-7-19(18)25/h6-7,10,12-15H,8-9,11H2,1-5H3,(H,26,29)/t13-,14+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.20 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161079014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).