[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid

C24H25BN4O3S — CID 78127536

IUPAC[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESO=C(NC(Cc1ccsc1)B(O)O)C(Cc1ccccc1)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C24H25BN4O3S/c30-24(26-23(25(31)32)14-19-11-12-33-17-19)20(13-18-7-3-1-4-8-18)15-21-16-29(28-27-21)22-9-5-2-6-10-22/h1-12,16-17,20,23,31-32H,13-15H2,(H,26,30)
InChIKeyJOTMSQBFAQJTFA-UHFFFAOYSA-N
MW460.37 g/mol
LogP2.47
Rot. Bonds10

About [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid

[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid (PubChem CID 78127536) has the molecular formula C24H25BN4O3S and a molecular weight of 460.37 g/mol. Its IUPAC name is [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid
PubChem CID78127536
Molecular FormulaC24H25BN4O3S
Molecular Weight460.37 g/mol
Exact Mass460.17
IUPAC Name[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESO=C(NC(Cc1ccsc1)B(O)O)C(Cc1ccccc1)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C24H25BN4O3S/c30-24(26-23(25(31)32)14-19-11-12-33-17-19)20(13-18-7-3-1-4-8-18)15-21-16-29(28-27-21)22-9-5-2-6-10-22/h1-12,16-17,20,23,31-32H,13-15H2,(H,26,30)
InChIKeyJOTMSQBFAQJTFA-UHFFFAOYSA-N
XLogP2.47
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate
CID 102497971
4-phenyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]oxane-4-carboxamide
CID 122275716
2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
CID 122275830
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
CID 149276444
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
CID 169258199
[(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid
CID 71617236
[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid
CID 71616550
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide
CID 177379103
1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275994
1-(1-phenylpyrazol-3-yl)-2-thiophen-3-ylethanol
CID 105089447

Frequently Asked Questions

What is the IUPAC name of [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The IUPAC name of [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid (CID 78127536) is [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid.
What is the SMILES notation for [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The canonical SMILES for [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid is O=C(NC(Cc1ccsc1)B(O)O)C(Cc1ccccc1)Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The InChIKey is JOTMSQBFAQJTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BN4O3S/c30-24(26-23(25(31)32)14-19-11-12-33-17-19)20(13-18-7-3-1-4-8-18)15-21-16-29(28-27-21)22-9-5-2-6-10-22/h1-12,16-17,20,23,31-32H,13-15H2,(H,26,30).
What are the key properties of [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid?
[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid has a molecular weight of 460.37 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid is sourced from PubChem (CID 78127536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).