(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid

C33H33FN2O5 — CID 102459035

IUPAC(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccccc2)n1CC[C@@H](O)CC(=O)CC(=O)O
InChIInChI=1S/C33H33FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-13-15-24(34)16-14-22)32(23-9-5-3-6-10-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26,37H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-/m1/s1
InChIKeyYPACKPJYIJVLNZ-AREMUKBSSA-N
MW556.63 g/mol
LogP6.52
Rot. Bonds12

About (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid

(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid (PubChem CID 102459035) has the molecular formula C33H33FN2O5 and a molecular weight of 556.63 g/mol. Its IUPAC name is (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid.

Molecular Properties

Compound Name(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
PubChem CID102459035
Molecular FormulaC33H33FN2O5
Molecular Weight556.63 g/mol
Exact Mass556.24
IUPAC Name(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccccc2)n1CC[C@@H](O)CC(=O)CC(=O)O
InChIInChI=1S/C33H33FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-13-15-24(34)16-14-22)32(23-9-5-3-6-10-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26,37H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-/m1/s1
InChIKeyYPACKPJYIJVLNZ-AREMUKBSSA-N
XLogP6.52
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
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
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 71751364
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
(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
1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 71655138
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 77313576
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid?
The IUPAC name of (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid (CID 102459035) is (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid.
What is the SMILES notation for (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid?
The canonical SMILES for (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccccc2)n1CC[C@@H](O)CC(=O)CC(=O)O.
What is the InChIKey of (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid?
The InChIKey is YPACKPJYIJVLNZ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H33FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-13-15-24(34)16-14-22)32(23-9-5-3-6-10-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26,37H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-/m1/s1.
What are the key properties of (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid?
(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid has a molecular weight of 556.63 g/mol, XLogP of 6.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid is sourced from PubChem (CID 102459035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).