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

C27H31FN3NaO5 — CID 54583178

IUPACsodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCCCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H32FN3O5.Na/c1-2-6-23-25(27(36)29-17-18-7-4-3-5-8-18)30-26(19-9-11-20(28)12-10-19)31(23)14-13-21(32)15-22(33)16-24(34)35;/h3-5,7-12,21-22,32-33H,2,6,13-17H2,1H3,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyAPNFJNIBDGYJGG-HLUKFBSCSA-M
MW519.55 g/mol
LogP-0.78
Rot. Bonds13

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

sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 54583178) has the molecular formula C27H31FN3NaO5 and a molecular weight of 519.55 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID54583178
Molecular FormulaC27H31FN3NaO5
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCCCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C27H32FN3O5.Na/c1-2-6-23-25(27(36)29-17-18-7-4-3-5-8-18)30-26(19-9-11-20(28)12-10-19)31(23)14-13-21(32)15-22(33)16-24(34)35;/h3-5,7-12,21-22,32-33H,2,6,13-17H2,1H3,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyAPNFJNIBDGYJGG-HLUKFBSCSA-M
XLogP-0.78
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 ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 54583178) is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate is CCCc1c(C(=O)NCc2ccccc2)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-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is APNFJNIBDGYJGG-HLUKFBSCSA-M. The full InChI is InChI=1S/C27H32FN3O5.Na/c1-2-6-23-25(27(36)29-17-18-7-4-3-5-8-18)30-26(19-9-11-20(28)12-10-19)31(23)14-13-21(32)15-22(33)16-24(34)35;/h3-5,7-12,21-22,32-33H,2,6,13-17H2,1H3,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 519.55 g/mol, XLogP of -0.78, 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-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 54583178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).