[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid

C22H30BN3O4 — CID 58080066

IUPAC[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
SMILESCB(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)c1cnc(-c2ccccc2)cn1)[C@@H](C)O
InChIInChI=1S/C22H30BN3O4/c1-14(2)10-21(23(4)30)26-22(29)17(15(3)27)11-20(28)19-13-24-18(12-25-19)16-8-6-5-7-9-16/h5-9,12-15,17,21,27,30H,10-11H2,1-4H3,(H,26,29)/t15-,17+,21+/m1/s1
InChIKeyCELSBJSONWDQKC-KUDFPVQQSA-N
MW411.31 g/mol
LogP2.40
Rot. Bonds10

About [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid

[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid (PubChem CID 58080066) has the molecular formula C22H30BN3O4 and a molecular weight of 411.31 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
PubChem CID58080066
Molecular FormulaC22H30BN3O4
Molecular Weight411.31 g/mol
Exact Mass411.23
IUPAC Name[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
SMILESCB(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)c1cnc(-c2ccccc2)cn1)[C@@H](C)O
InChIInChI=1S/C22H30BN3O4/c1-14(2)10-21(23(4)30)26-22(29)17(15(3)27)11-20(28)19-13-24-18(12-25-19)16-8-6-5-7-9-16/h5-9,12-15,17,21,27,30H,10-11H2,1-4H3,(H,26,29)/t15-,17+,21+/m1/s1
InChIKeyCELSBJSONWDQKC-KUDFPVQQSA-N
XLogP2.40
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.40
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

[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 162189846
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
1-(5-phenylpyrazin-2-yl)propan-1-one
CID 15500398
[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301938
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid
CID 163398248
1-(5-phenylpyrazin-2-yl)ethanone
CID 15500391
2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide
CID 158608148
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide
CID 59855895
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid (CID 58080066) is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid is CB(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)c1cnc(-c2ccccc2)cn1)[C@@H](C)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
The InChIKey is CELSBJSONWDQKC-KUDFPVQQSA-N. The full InChI is InChI=1S/C22H30BN3O4/c1-14(2)10-21(23(4)30)26-22(29)17(15(3)27)11-20(28)19-13-24-18(12-25-19)16-8-6-5-7-9-16/h5-9,12-15,17,21,27,30H,10-11H2,1-4H3,(H,26,29)/t15-,17+,21+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid has a molecular weight of 411.31 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid is sourced from PubChem (CID 58080066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).