[(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid

C24H29BN6O5S — CID 170600905

IUPAC[(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccc(=O)n(C/C=C/B(O)O)c2)ccc2c1CCC2)c1ccn(C(C)C)n1
InChIInChI=1S/C24H29BN6O5S/c1-16(2)31-14-11-21(28-31)37(26,36)29-24(33)27-23-19-6-3-5-17(19)7-9-20(23)18-8-10-22(32)30(15-18)13-4-12-25(34)35/h4,7-12,14-16,34-35H,3,5-6,13H2,1-2H3,(H3,26,27,29,33,36)/b12-4+
InChIKeyYYTPVADRLKQMLD-UUILKARUSA-N
MW524.41 g/mol
LogP2.49
Rot. Bonds8

About [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid

[(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid (PubChem CID 170600905) has the molecular formula C24H29BN6O5S and a molecular weight of 524.41 g/mol. Its IUPAC name is [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid
PubChem CID170600905
Molecular FormulaC24H29BN6O5S
Molecular Weight524.41 g/mol
Exact Mass524.20
IUPAC Name[(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccc(=O)n(C/C=C/B(O)O)c2)ccc2c1CCC2)c1ccn(C(C)C)n1
InChIInChI=1S/C24H29BN6O5S/c1-16(2)31-14-11-21(28-31)37(26,36)29-24(33)27-23-19-6-3-5-17(19)7-9-20(23)18-8-10-22(32)30(15-18)13-4-12-25(34)35/h4,7-12,14-16,34-35H,3,5-6,13H2,1-2H3,(H3,26,27,29,33,36)/b12-4+
InChIKeyYYTPVADRLKQMLD-UUILKARUSA-N
XLogP2.49
TPSA162.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid?
The IUPAC name of [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid (CID 170600905) is [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid.
What is the SMILES notation for [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid?
The canonical SMILES for [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid is [H]N=S(=O)(NC(=O)Nc1c(-c2ccc(=O)n(C/C=C/B(O)O)c2)ccc2c1CCC2)c1ccn(C(C)C)n1.
What is the InChIKey of [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid?
The InChIKey is YYTPVADRLKQMLD-UUILKARUSA-N. The full InChI is InChI=1S/C24H29BN6O5S/c1-16(2)31-14-11-21(28-31)37(26,36)29-24(33)27-23-19-6-3-5-17(19)7-9-20(23)18-8-10-22(32)30(15-18)13-4-12-25(34)35/h4,7-12,14-16,34-35H,3,5-6,13H2,1-2H3,(H3,26,27,29,33,36)/b12-4+.
What are the key properties of [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid?
[(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid has a molecular weight of 524.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[2-oxo-5-[4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-5-yl]-1-pyridinyl]prop-1-enyl]boronic acid is sourced from PubChem (CID 170600905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).