(3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C35H39FN2O5 — CID 11215422

IUPAC(3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c(C)c1
InChIInChI=1S/C35H39FN2O5/c1-21(2)33-32(35(43)37-29-15-10-22(3)18-23(29)4)31(24-8-6-5-7-9-24)34(25-11-13-26(36)14-12-25)38(33)17-16-27(39)19-28(40)20-30(41)42/h5-15,18,21,27-28,39-40H,16-17,19-20H2,1-4H3,(H,37,43)(H,41,42)/t27-,28-/m1/s1
InChIKeyVICZXNFMCGQGHG-VSGBNLITSA-N
MW586.70 g/mol
LogP6.93
Rot. Bonds12

About (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11215422) has the molecular formula C35H39FN2O5 and a molecular weight of 586.70 g/mol. Its IUPAC name is (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11215422
Molecular FormulaC35H39FN2O5
Molecular Weight586.70 g/mol
Exact Mass586.28
IUPAC Name(3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c(C)c1
InChIInChI=1S/C35H39FN2O5/c1-21(2)33-32(35(43)37-29-15-10-22(3)18-23(29)4)31(24-8-6-5-7-9-24)34(25-11-13-26(36)14-12-25)38(33)17-16-27(39)19-28(40)20-30(41)42/h5-15,18,21,27-28,39-40H,16-17,19-20H2,1-4H3,(H,37,43)(H,41,42)/t27-,28-/m1/s1
InChIKeyVICZXNFMCGQGHG-VSGBNLITSA-N
XLogP6.93
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 69083510
(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,5R)-7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11981577
(3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 10483411
(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
7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 22025513
(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-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11170778
(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-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 10007950

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11215422) is (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is Cc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c(C)c1.
What is the InChIKey of (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is VICZXNFMCGQGHG-VSGBNLITSA-N. The full InChI is InChI=1S/C35H39FN2O5/c1-21(2)33-32(35(43)37-29-15-10-22(3)18-23(29)4)31(24-8-6-5-7-9-24)34(25-11-13-26(36)14-12-25)38(33)17-16-27(39)19-28(40)20-30(41)42/h5-15,18,21,27-28,39-40H,16-17,19-20H2,1-4H3,(H,37,43)(H,41,42)/t27-,28-/m1/s1.
What are the key properties of (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 586.70 g/mol, XLogP of 6.93, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-[(2,4-dimethylphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11215422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).