(E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid

C25H25NO5 — CID 101156853

IUPAC(E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC(=O)c1cc(-c2ccccc2)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C25H25NO5/c1-17(27)22-16-23(18-8-4-2-5-9-18)26(25(22)19-10-6-3-7-11-19)13-12-20(28)14-21(29)15-24(30)31/h2-13,16,20-21,28-29H,14-15H2,1H3,(H,30,31)/b13-12+/t20-,21-/m1/s1
InChIKeyQIYXMBMEJPICCN-DDVDASKDSA-N
MW419.48 g/mol
LogP4.08
Rot. Bonds9

About (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid (PubChem CID 101156853) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid
PubChem CID101156853
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC(=O)c1cc(-c2ccccc2)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C25H25NO5/c1-17(27)22-16-23(18-8-4-2-5-9-18)26(25(22)19-10-6-3-7-11-19)13-12-20(28)14-21(29)15-24(30)31/h2-13,16,20-21,28-29H,14-15H2,1H3,(H,30,31)/b13-12+/t20-,21-/m1/s1
InChIKeyQIYXMBMEJPICCN-DDVDASKDSA-N
XLogP4.08
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid (CID 101156853) is (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid is CC(=O)c1cc(-c2ccccc2)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccccc1.
What is the InChIKey of (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is QIYXMBMEJPICCN-DDVDASKDSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17(27)22-16-23(18-8-4-2-5-9-18)26(25(22)19-10-6-3-7-11-19)13-12-20(28)14-21(29)15-24(30)31/h2-13,16,20-21,28-29H,14-15H2,1H3,(H,30,31)/b13-12+/t20-,21-/m1/s1.
What are the key properties of (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-(3-acetyl-2,5-diphenylpyrrol-1-yl)-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 101156853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).