sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride

C27H33FN3NaO5 — CID 173165996

IUPACsodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C27H32FN3O5.Na.H/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);;/q;+1;-1/t21-,22-;;/m1../s1
InChIKeySBRUZJHWACBVBH-XZHZQXPNSA-N
MW521.57 g/mol
LogP0.84
Rot. Bonds12

About sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173165996) has the molecular formula C27H33FN3NaO5 and a molecular weight of 521.57 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
PubChem CID173165996
Molecular FormulaC27H33FN3NaO5
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Namesodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C27H32FN3O5.Na.H/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);;/q;+1;-1/t21-,22-;;/m1../s1
InChIKeySBRUZJHWACBVBH-XZHZQXPNSA-N
XLogP0.84
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
(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-[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)-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
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
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
CID 175246894
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 142684773
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
CID 174504872
ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate
CID 174504869

Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?
The IUPAC name of sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173165996) is sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride.
What is the SMILES notation for sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?
The canonical SMILES for sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?
The InChIKey is SBRUZJHWACBVBH-XZHZQXPNSA-N. The full InChI is InChI=1S/C27H32FN3O5.Na.H/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);;/q;+1;-1/t21-,22-;;/m1../s1.
What are the key properties of sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?
sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 521.57 g/mol, XLogP of 0.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173165996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).