[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C27H29BN4O4 — CID 44583214

IUPAC[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnc2ccccc2n1)B(O)O
InChIInChI=1S/C27H29BN4O4/c1-17(2)14-25(28(35)36)32-26(33)23(15-19-10-7-9-18-8-3-4-11-20(18)19)31-27(34)24-16-29-21-12-5-6-13-22(21)30-24/h3-13,16-17,23,25,35-36H,14-15H2,1-2H3,(H,31,34)(H,32,33)/t23-,25-/m0/s1
InChIKeyZDDLZWLQJXXNTC-ZCYQVOJMSA-N
MW484.37 g/mol
LogP2.67
Rot. Bonds9

About [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 44583214) has the molecular formula C27H29BN4O4 and a molecular weight of 484.37 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID44583214
Molecular FormulaC27H29BN4O4
Molecular Weight484.37 g/mol
Exact Mass484.23
IUPAC Name[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnc2ccccc2n1)B(O)O
InChIInChI=1S/C27H29BN4O4/c1-17(2)14-25(28(35)36)32-26(33)23(15-19-10-7-9-18-8-3-4-11-20(18)19)31-27(34)24-16-29-21-12-5-6-13-22(21)30-24/h3-13,16-17,23,25,35-36H,14-15H2,1-2H3,(H,31,34)(H,32,33)/t23-,25-/m0/s1
InChIKeyZDDLZWLQJXXNTC-ZCYQVOJMSA-N
XLogP2.67
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Pyrazinylcarbonyl)-L-phenylalanyl-N-((1R)-1-borono-3-methylbutyl)-L-phenylalaninamide
CID 50899478
(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide
CID 5326914
N-(2-phenylethyl)quinoxaline-2-carboxamide
CID 5300647
N-{(1S)-1-[({(1S,2R)-1-Benzyl-3-[(3S,4aS,8aS)-3-[(tert-butylamino)carbonyl]octahydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}amino)carbonyl]-2-methylpropyl}quinoxaline-2-carboxamide
CID 515896
N-(2-phenylpropyl)quinoxaline-2-carboxamide
CID 22136331
3-[(1-Naphthalenylcarbonyl)amino]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-2-pyridinecarboxamide
CID 11603482
[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
CID 157049321
Cmdc.202100576, 23f
CID 146362755
Cmdc.202100576, 23d
CID 156480529
[(1R)-3-methyl-1-[[(2S)-3-(1-naphthyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 490005
[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 44583213
[(1S)-3-methyl-1-[[(2S)-3-naphthalen-2-yl-2-[[(2S)-3-naphthalen-2-yl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
CID 46227227

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 44583214) is [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnc2ccccc2n1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is ZDDLZWLQJXXNTC-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H29BN4O4/c1-17(2)14-25(28(35)36)32-26(33)23(15-19-10-7-9-18-8-3-4-11-20(18)19)31-27(34)24-16-29-21-12-5-6-13-22(21)30-24/h3-13,16-17,23,25,35-36H,14-15H2,1-2H3,(H,31,34)(H,32,33)/t23-,25-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 484.37 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoxaline-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44583214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).