methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate

C22H26BCl2NO9 — CID 159474904

IUPACmethyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate
SMILESCOC(=O)C[C@@]12CC(=O)[OH+][B-](C(CC(=O)CNC(=O)c3cc(Cl)ccc3Cl)CC(C)C)(OC1=O)O2
InChIInChI=1S/C22H26BCl2NO9/c1-12(2)6-13(7-15(27)11-26-20(30)16-8-14(24)4-5-17(16)25)23-33-19(29)10-22(35-23,21(31)34-23)9-18(28)32-3/h4-5,8,12-13,33H,6-7,9-11H2,1-3H3,(H,26,30)/t13?,22-,23?/m1/s1
InChIKeyLWGJCZRSDKWMAU-FZXITGEOSA-N
MW530.17 g/mol
LogP2.37
Rot. Bonds10

About methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate

methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate (PubChem CID 159474904) has the molecular formula C22H26BCl2NO9 and a molecular weight of 530.17 g/mol. Its IUPAC name is methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate
PubChem CID159474904
Molecular FormulaC22H26BCl2NO9
Molecular Weight530.17 g/mol
Exact Mass529.11
IUPAC Namemethyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate
SMILESCOC(=O)C[C@@]12CC(=O)[OH+][B-](C(CC(=O)CNC(=O)c3cc(Cl)ccc3Cl)CC(C)C)(OC1=O)O2
InChIInChI=1S/C22H26BCl2NO9/c1-12(2)6-13(7-15(27)11-26-20(30)16-8-14(24)4-5-17(16)25)23-33-19(29)10-22(35-23,21(31)34-23)9-18(28)32-3/h4-5,8,12-13,33H,6-7,9-11H2,1-3H3,(H,26,30)/t13?,22-,23?/m1/s1
InChIKeyLWGJCZRSDKWMAU-FZXITGEOSA-N
XLogP2.37
TPSA137.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.17
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate 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

1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid
CID 161363043
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-[(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-[(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
(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
(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
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
CID 123415418
CID 123415418
(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-[(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate?
The IUPAC name of methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate (CID 159474904) is methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate.
What is the SMILES notation for methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate?
The canonical SMILES for methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate is COC(=O)C[C@@]12CC(=O)[OH+][B-](C(CC(=O)CNC(=O)c3cc(Cl)ccc3Cl)CC(C)C)(OC1=O)O2.
What is the InChIKey of methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate?
The InChIKey is LWGJCZRSDKWMAU-FZXITGEOSA-N. The full InChI is InChI=1S/C22H26BCl2NO9/c1-12(2)6-13(7-15(27)11-26-20(30)16-8-14(24)4-5-17(16)25)23-33-19(29)10-22(35-23,21(31)34-23)9-18(28)32-3/h4-5,8,12-13,33H,6-7,9-11H2,1-3H3,(H,26,30)/t13?,22-,23?/m1/s1.
What are the key properties of methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate?
methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate has a molecular weight of 530.17 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-1-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-5-yl]acetate is sourced from PubChem (CID 159474904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).