(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C30H37FN2O5 — CID 11699311

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C30H37FN2O5/c1-18(2)26-27(30(38)32-22-8-6-5-7-9-22)28(19(3)4)33(29(26)20-10-12-21(31)13-11-20)15-14-23(34)16-24(35)17-25(36)37/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,32,38)(H,36,37)/t23-,24-/m1/s1
InChIKeyNAQZFJOPXABEQR-DNQXCXABSA-N
MW524.63 g/mol
LogP5.77
Rot. Bonds12

About (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11699311) has the molecular formula C30H37FN2O5 and a molecular weight of 524.63 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11699311
Molecular FormulaC30H37FN2O5
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C30H37FN2O5/c1-18(2)26-27(30(38)32-22-8-6-5-7-9-22)28(19(3)4)33(29(26)20-10-12-21(31)13-11-20)15-14-23(34)16-24(35)17-25(36)37/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,32,38)(H,36,37)/t23-,24-/m1/s1
InChIKeyNAQZFJOPXABEQR-DNQXCXABSA-N
XLogP5.77
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
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;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,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,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;nitric acid
CID 75204291
(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
7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid
CID 76578163
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine
CID 11672002
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
(3R,5R)-7,7-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-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2-[(1R,3R)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-1,3-dihydroxypentyl]propanedioic acid;hydride
CID 173142903

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11699311) is (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is NAQZFJOPXABEQR-DNQXCXABSA-N. The full InChI is InChI=1S/C30H37FN2O5/c1-18(2)26-27(30(38)32-22-8-6-5-7-9-22)28(19(3)4)33(29(26)20-10-12-21(31)13-11-20)15-14-23(34)16-24(35)17-25(36)37/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,32,38)(H,36,37)/t23-,24-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 524.63 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11699311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).