(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

C29H36FN3O5 — CID 24901663

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)N(C)[C@@H](C)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-26(29(38)32(4)19(3)20-8-6-5-7-9-20)31-28(21-10-12-22(30)13-11-21)33(27)15-14-23(34)16-24(35)17-25(36)37/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/t19-,23+,24+/m0/s1
InChIKeyMWFPRNDXYVUNHJ-WUMKDDEVSA-N
MW525.62 g/mol
LogP4.62
Rot. Bonds12

About (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 24901663) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID24901663
Molecular FormulaC29H36FN3O5
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)N(C)[C@@H](C)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C29H36FN3O5/c1-18(2)27-26(29(38)32(4)19(3)20-8-6-5-7-9-20)31-28(21-10-12-22(30)13-11-21)33(27)15-14-23(34)16-24(35)17-25(36)37/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/t19-,23+,24+/m0/s1
InChIKeyMWFPRNDXYVUNHJ-WUMKDDEVSA-N
XLogP4.62
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173165996
(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-phenylphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11555656
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
7-[2-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 69410065
(3R,5R)-7-[4-[[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773064
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901664
(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
(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylcarbamoyl)-3,5-di(propan-2-yl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11699311
sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride
CID 173194714

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 24901663) is (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)N(C)[C@@H](C)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is MWFPRNDXYVUNHJ-WUMKDDEVSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-18(2)27-26(29(38)32(4)19(3)20-8-6-5-7-9-20)31-28(21-10-12-22(30)13-11-21)33(27)15-14-23(34)16-24(35)17-25(36)37/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/t19-,23+,24+/m0/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 525.62 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 24901663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).