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

C32H35FN4O5 — CID 11410578

IUPAC(3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccnc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)n1
InChIInChI=1S/C32H35FN4O5/c1-19(2)37-26(14-13-24(38)17-25(39)18-27(40)41)28(22-9-11-23(33)12-10-22)29(21-7-5-4-6-8-21)30(37)31(42)36-32-34-16-15-20(3)35-32/h4-12,15-16,19,24-25,38-39H,13-14,17-18H2,1-3H3,(H,40,41)(H,34,35,36,42)/t24-,25-/m1/s1
InChIKeyDGIMROXWILANKJ-JWQCQUIFSA-N
MW574.65 g/mol
LogP5.41
Rot. Bonds12

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

(3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11410578) has the molecular formula C32H35FN4O5 and a molecular weight of 574.65 g/mol. Its IUPAC name is (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11410578
Molecular FormulaC32H35FN4O5
Molecular Weight574.65 g/mol
Exact Mass574.26
IUPAC Name(3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCc1ccnc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)n1
InChIInChI=1S/C32H35FN4O5/c1-19(2)37-26(14-13-24(38)17-25(39)18-27(40)41)28(22-9-11-23(33)12-10-22)29(21-7-5-4-6-8-21)30(37)31(42)36-32-34-16-15-20(3)35-32/h4-12,15-16,19,24-25,38-39H,13-14,17-18H2,1-3H3,(H,40,41)(H,34,35,36,42)/t24-,25-/m1/s1
InChIKeyDGIMROXWILANKJ-JWQCQUIFSA-N
XLogP5.41
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021317
sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021401
sodium (3R,5R)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021425
sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021456
sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021533
sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 23708538
(3R,5R)-7-[3-(4-fluoro-phenyl)-1-isopropyl-5-phenylcarbamoyl-4-pyridin-2-yl-1H-pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid sodium salt
CID 23708539
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 23708540
sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-[(5-methyl-1H-imidazol-2-yl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 44442240
(3R,5R)-7-[3-(4-fluorophenyl)-1-methyl-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}-4-phenyl-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 24901673
sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 44442226
(3r,5r)-7-[5-Carbamoyl-3-(4-fluoro-phenyl)-1-isopropyl-4-pyridin-2-yl-1h-pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid sodium salt
CID 23689007

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 11410578) is (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is Cc1ccnc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)n1.
What is the InChIKey of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is DGIMROXWILANKJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H35FN4O5/c1-19(2)37-26(14-13-24(38)17-25(39)18-27(40)41)28(22-9-11-23(33)12-10-22)29(21-7-5-4-6-8-21)30(37)31(42)36-32-34-16-15-20(3)35-32/h4-12,15-16,19,24-25,38-39H,13-14,17-18H2,1-3H3,(H,40,41)(H,34,35,36,42)/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 574.65 g/mol, XLogP of 5.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[3-(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11410578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).