[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid

C23H29BCl2N2O6 — CID 127029686

IUPAC[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1cc(C[C@H](NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](CC(C)C)B(O)O)cc(OC)c1
InChIInChI=1S/C23H29BCl2N2O6/c1-13(2)7-21(24(31)32)28-23(30)20(10-14-8-16(33-3)12-17(9-14)34-4)27-22(29)18-11-15(25)5-6-19(18)26/h5-6,8-9,11-13,20-21,31-32H,7,10H2,1-4H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKeyAFBKWRDTLXKAPE-SFTDATJTSA-N
MW511.21 g/mol
LogP2.89
Rot. Bonds11

About [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 127029686) has the molecular formula C23H29BCl2N2O6 and a molecular weight of 511.21 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID127029686
Molecular FormulaC23H29BCl2N2O6
Molecular Weight511.21 g/mol
Exact Mass510.15
IUPAC Name[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1cc(C[C@H](NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](CC(C)C)B(O)O)cc(OC)c1
InChIInChI=1S/C23H29BCl2N2O6/c1-13(2)7-21(24(31)32)28-23(30)20(10-14-8-16(33-3)12-17(9-14)34-4)27-22(29)18-11-15(25)5-6-19(18)26/h5-6,8-9,11-13,20-21,31-32H,7,10H2,1-4H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKeyAFBKWRDTLXKAPE-SFTDATJTSA-N
XLogP2.89
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.21
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid 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-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CID 155559396
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
2,4-dichloro-N-[1-(3-methoxyanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43001585
5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide
CID 162650060
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
CID 52941483
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
[(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid
CID 154639134
2,5-dichloro-N-[(4-methoxyphenyl)-phenylmethyl]benzamide
CID 16559317
2,5-dichloro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 27830567
[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid
CID 67492953
2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 156688144

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid (CID 127029686) is [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid is COc1cc(C[C@H](NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](CC(C)C)B(O)O)cc(OC)c1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is AFBKWRDTLXKAPE-SFTDATJTSA-N. The full InChI is InChI=1S/C23H29BCl2N2O6/c1-13(2)7-21(24(31)32)28-23(30)20(10-14-8-16(33-3)12-17(9-14)34-4)27-22(29)18-11-15(25)5-6-19(18)26/h5-6,8-9,11-13,20-21,31-32H,7,10H2,1-4H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 511.21 g/mol, XLogP of 2.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 127029686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).