4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid

C27H33FN2O4 — CID 19818474

IUPAC4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid
SMILESCCn1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CCN(O)CC(O)CC(=O)O)c1C(C)C
InChIInChI=1S/C27H33FN2O4/c1-4-30-26(18(2)3)23(14-15-29(34)17-22(31)16-24(32)33)25(19-10-12-21(28)13-11-19)27(30)20-8-6-5-7-9-20/h5-13,18,22,31,34H,4,14-17H2,1-3H3,(H,32,33)
InChIKeyOREPIJXWHCWXPJ-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.17
Rot. Bonds11

About 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid

4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid (PubChem CID 19818474) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid
PubChem CID19818474
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid
SMILESCCn1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CCN(O)CC(O)CC(=O)O)c1C(C)C
InChIInChI=1S/C27H33FN2O4/c1-4-30-26(18(2)3)23(14-15-29(34)17-22(31)16-24(32)33)25(19-10-12-21(28)13-11-19)27(30)20-8-6-5-7-9-20/h5-13,18,22,31,34H,4,14-17H2,1-3H3,(H,32,33)
InChIKeyOREPIJXWHCWXPJ-UHFFFAOYSA-N
XLogP5.17
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-7-[4-(anilinomethyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 59961985
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 67095791
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;propan-2-ol
CID 23654481
7-[4-(diphenylsulfamoyl)-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11571153
N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 68903461
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11479158
(3R,5R)-7,7-dideuterio-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 25165318
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid
CID 75204412
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 71751364

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid (CID 19818474) is 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid is CCn1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CCN(O)CC(O)CC(=O)O)c1C(C)C.
What is the InChIKey of 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid?
The InChIKey is OREPIJXWHCWXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-4-30-26(18(2)3)23(14-15-29(34)17-22(31)16-24(32)33)25(19-10-12-21(28)13-11-19)27(30)20-8-6-5-7-9-20/h5-13,18,22,31,34H,4,14-17H2,1-3H3,(H,32,33).
What are the key properties of 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid?
4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid has a molecular weight of 468.57 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19818474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).