2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid

C22H26BCl2NO8 — CID 147503907

IUPAC2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1CC(CC(=O)O)(CC(=O)O)C(=O)O1
InChIInChI=1S/C22H26BCl2NO8/c1-12(2)5-13(23-11-22(8-18(28)29,9-19(30)31)21(33)34-23)6-15(27)10-26-20(32)16-7-14(24)3-4-17(16)25/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t13-/m1/s1
InChIKeyFHYONGCIZIORRW-CYBMUJFWSA-N
MW514.17 g/mol
LogP3.58
Rot. Bonds12

About 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid

2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid (PubChem CID 147503907) has the molecular formula C22H26BCl2NO8 and a molecular weight of 514.17 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid
PubChem CID147503907
Molecular FormulaC22H26BCl2NO8
Molecular Weight514.17 g/mol
Exact Mass513.11
IUPAC Name2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1CC(CC(=O)O)(CC(=O)O)C(=O)O1
InChIInChI=1S/C22H26BCl2NO8/c1-12(2)5-13(23-11-22(8-18(28)29,9-19(30)31)21(33)34-23)6-15(27)10-26-20(32)16-7-14(24)3-4-17(16)25/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t13-/m1/s1
InChIKeyFHYONGCIZIORRW-CYBMUJFWSA-N
XLogP3.58
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.17
LogP ≤ 53.58
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

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-[(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
2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 158628382
(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
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
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-(4-oxo-1,3,6,2-dioxathiaborocan-2-yl)heptyl]benzamide
CID 162240363
(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)-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
2,5-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)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159630149

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid (CID 147503907) is 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1CC(CC(=O)O)(CC(=O)O)C(=O)O1.
What is the InChIKey of 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid?
The InChIKey is FHYONGCIZIORRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26BCl2NO8/c1-12(2)5-13(23-11-22(8-18(28)29,9-19(30)31)21(33)34-23)6-15(27)10-26-20(32)16-7-14(24)3-4-17(16)25/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t13-/m1/s1.
What are the key properties of 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid?
2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid has a molecular weight of 514.17 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid is sourced from PubChem (CID 147503907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).