3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid

C35H32N4O6S — CID 54039282

IUPAC3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid
SMILESO=C(C=Cc1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(CO)C(=O)O)cc2)cc1)NCCc1ccccc1
InChIInChI=1S/C35H32N4O6S/c40-21-29(35(43)44)38-31(42)22-45-27-15-13-25(14-16-27)32-33(46-34(39-32)28-7-4-19-36-28)26-11-8-24(9-12-26)10-17-30(41)37-20-18-23-5-2-1-3-6-23/h1-17,19,29,36,40H,18,20-22H2,(H,37,41)(H,38,42)(H,43,44)
InChIKeyLLEPSPMKCWAANF-UHFFFAOYSA-N
MW636.73 g/mol
LogP4.78
Rot. Bonds14

About 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid

3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid (PubChem CID 54039282) has the molecular formula C35H32N4O6S and a molecular weight of 636.73 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid
PubChem CID54039282
Molecular FormulaC35H32N4O6S
Molecular Weight636.73 g/mol
Exact Mass636.20
IUPAC Name3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid
SMILESO=C(C=Cc1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(CO)C(=O)O)cc2)cc1)NCCc1ccccc1
InChIInChI=1S/C35H32N4O6S/c40-21-29(35(43)44)38-31(42)22-45-27-15-13-25(14-16-27)32-33(46-34(39-32)28-7-4-19-36-28)26-11-8-24(9-12-26)10-17-30(41)37-20-18-23-5-2-1-3-6-23/h1-17,19,29,36,40H,18,20-22H2,(H,37,41)(H,38,42)(H,43,44)
InChIKeyLLEPSPMKCWAANF-UHFFFAOYSA-N
XLogP4.78
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid (CID 54039282) is 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid is O=C(C=Cc1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(CO)C(=O)O)cc2)cc1)NCCc1ccccc1.
What is the InChIKey of 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
The InChIKey is LLEPSPMKCWAANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O6S/c40-21-29(35(43)44)38-31(42)22-45-27-15-13-25(14-16-27)32-33(46-34(39-32)28-7-4-19-36-28)26-11-8-24(9-12-26)10-17-30(41)37-20-18-23-5-2-1-3-6-23/h1-17,19,29,36,40H,18,20-22H2,(H,37,41)(H,38,42)(H,43,44).
What are the key properties of 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid?
3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid has a molecular weight of 636.73 g/mol, XLogP of 4.78, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[4-[5-[4-[3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 54039282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).