sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate

C25H28FN4NaO7S — CID 58773118

IUPACsodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H29FN4O7S.Na/c1-15-23(25(35)28-14-16-2-8-21(9-3-16)38(27,36)37)29-24(17-4-6-18(26)7-5-17)30(15)11-10-19(31)12-20(32)13-22(33)34;/h2-9,19-20,31-32H,10-14H2,1H3,(H,28,35)(H,33,34)(H2,27,36,37);/q;+1/p-1/t19-,20-;/m1./s1
InChIKeyVBVIMDVPXWYMHI-GZJHNZOKSA-M
MW570.58 g/mol
LogP-2.78
Rot. Bonds12

About sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58773118) has the molecular formula C25H28FN4NaO7S and a molecular weight of 570.58 g/mol. Its IUPAC name is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID58773118
Molecular FormulaC25H28FN4NaO7S
Molecular Weight570.58 g/mol
Exact Mass570.16
IUPAC Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H29FN4O7S.Na/c1-15-23(25(35)28-14-16-2-8-21(9-3-16)38(27,36)37)29-24(17-4-6-18(26)7-5-17)30(15)11-10-19(31)12-20(32)13-22(33)34;/h2-9,19-20,31-32H,10-14H2,1H3,(H,28,35)(H,33,34)(H2,27,36,37);/q;+1/p-1/t19-,20-;/m1./s1
InChIKeyVBVIMDVPXWYMHI-GZJHNZOKSA-M
XLogP-2.78
TPSA187.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 5-2.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932242
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932245
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-[(4-phenylphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662
sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173165996
sodium (3R,5R)-7-[5-ethyl-2-(4-fluorophenyl)-4-(2-phenylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773198
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 142684773
sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 54586077
sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 54585103
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-[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

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 58773118) is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)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-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is VBVIMDVPXWYMHI-GZJHNZOKSA-M. The full InChI is InChI=1S/C25H29FN4O7S.Na/c1-15-23(25(35)28-14-16-2-8-21(9-3-16)38(27,36)37)29-24(17-4-6-18(26)7-5-17)30(15)11-10-19(31)12-20(32)13-22(33)34;/h2-9,19-20,31-32H,10-14H2,1H3,(H,28,35)(H,33,34)(H2,27,36,37);/q;+1/p-1/t19-,20-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 570.58 g/mol, XLogP of -2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 58773118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).