sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

C27H31FN3NaO5 — CID 58773198

IUPACsodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCCc1c(C(=O)NCCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H32FN3O5.Na/c1-2-23-25(27(36)29-14-12-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(23)15-13-21(32)16-22(33)17-24(34)35;/h3-11,21-22,32-33H,2,12-17H2,1H3,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyRVYDFINEVWTXQV-HLUKFBSCSA-M
MW519.55 g/mol
LogP-1.13
Rot. Bonds13

About sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58773198) has the molecular formula C27H31FN3NaO5 and a molecular weight of 519.55 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID58773198
Molecular FormulaC27H31FN3NaO5
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Namesodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCCc1c(C(=O)NCCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H32FN3O5.Na/c1-2-23-25(27(36)29-14-12-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(23)15-13-21(32)16-22(33)17-24(34)35;/h3-11,21-22,32-33H,2,12-17H2,1H3,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyRVYDFINEVWTXQV-HLUKFBSCSA-M
XLogP-1.13
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 53238555
(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-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173165996
(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-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 54585103
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932245
(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-[(4-phenylphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662
sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 54586077

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 58773198) is sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is CCc1c(C(=O)NCCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is RVYDFINEVWTXQV-HLUKFBSCSA-M. The full InChI is InChI=1S/C27H32FN3O5.Na/c1-2-23-25(27(36)29-14-12-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(23)15-13-21(32)16-22(33)17-24(34)35;/h3-11,21-22,32-33H,2,12-17H2,1H3,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 519.55 g/mol, XLogP of -1.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 58773198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).