[(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid

C25H32BN5O4S — CID 170600824

IUPAC[(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid
SMILESCC(C)n1ccc(SNC(=O)Nc2c(C(/C=C\C=O)=C/N(C)C/C=C/B(O)O)ccc3c2CCC3)n1
InChIInChI=1S/C25H32BN5O4S/c1-18(2)31-15-12-23(28-31)36-29-25(33)27-24-21-9-4-7-19(21)10-11-22(24)20(8-5-16-32)17-30(3)14-6-13-26(34)35/h5-6,8,10-13,15-18,34-35H,4,7,9,14H2,1-3H3,(H2,27,29,33)/b8-5-,13-6+,20-17+
InChIKeyFBZOQHKAKIOVOB-GASDRLQJSA-N
MW509.44 g/mol
LogP3.38
Rot. Bonds11

About [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid

[(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid (PubChem CID 170600824) has the molecular formula C25H32BN5O4S and a molecular weight of 509.44 g/mol. Its IUPAC name is [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid
PubChem CID170600824
Molecular FormulaC25H32BN5O4S
Molecular Weight509.44 g/mol
Exact Mass509.23
IUPAC Name[(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid
SMILESCC(C)n1ccc(SNC(=O)Nc2c(C(/C=C\C=O)=C/N(C)C/C=C/B(O)O)ccc3c2CCC3)n1
InChIInChI=1S/C25H32BN5O4S/c1-18(2)31-15-12-23(28-31)36-29-25(33)27-24-21-9-4-7-19(21)10-11-22(24)20(8-5-16-32)17-30(3)14-6-13-26(34)35/h5-6,8,10-13,15-18,34-35H,4,7,9,14H2,1-3H3,(H2,27,29,33)/b8-5-,13-6+,20-17+
InChIKeyFBZOQHKAKIOVOB-GASDRLQJSA-N
XLogP3.38
TPSA119.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid?
The IUPAC name of [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid (CID 170600824) is [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid.
What is the SMILES notation for [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid?
The canonical SMILES for [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid is CC(C)n1ccc(SNC(=O)Nc2c(C(/C=C\C=O)=C/N(C)C/C=C/B(O)O)ccc3c2CCC3)n1.
What is the InChIKey of [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid?
The InChIKey is FBZOQHKAKIOVOB-GASDRLQJSA-N. The full InChI is InChI=1S/C25H32BN5O4S/c1-18(2)31-15-12-23(28-31)36-29-25(33)27-24-21-9-4-7-19(21)10-11-22(24)20(8-5-16-32)17-30(3)14-6-13-26(34)35/h5-6,8,10-13,15-18,34-35H,4,7,9,14H2,1-3H3,(H2,27,29,33)/b8-5-,13-6+,20-17+.
What are the key properties of [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid?
[(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid has a molecular weight of 509.44 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[methyl-[(1E,3Z)-5-oxo-2-[4-[(1-propan-2-ylpyrazol-3-yl)sulfanylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]penta-1,3-dienyl]amino]prop-1-enyl]boronic acid is sourced from PubChem (CID 170600824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).