(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

C27H31FN3O5- — CID 44629670

IUPAC(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/p-1/t21-,22-/m1/s1
InChIKeyATGOOVTXNDYCBK-FGZHOGPDSA-M
MW496.56 g/mol
LogP2.38
Rot. Bonds12

About (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 44629670) has the molecular formula C27H31FN3O5- and a molecular weight of 496.56 g/mol. Its IUPAC name is (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID44629670
Molecular FormulaC27H31FN3O5-
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/p-1/t21-,22-/m1/s1
InChIKeyATGOOVTXNDYCBK-FGZHOGPDSA-M
XLogP2.38
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901664
(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-[[(2S)-4-phenylbutan-2-yl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11555656
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 142684773
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932242
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773118
sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773198
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
(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901663
sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 53238555

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 44629670) is (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is ATGOOVTXNDYCBK-FGZHOGPDSA-M. The full InChI is InChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/p-1/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 496.56 g/mol, XLogP of 2.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 44629670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).