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

C26H29FN3NaO5 — CID 54581188

IUPACsodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C26H30FN3O5.Na/c1-2-22-24(26(35)28-16-17-6-4-3-5-7-17)29-25(18-8-10-19(27)11-9-18)30(22)13-12-20(31)14-21(32)15-23(33)34;/h3-11,20-21,31-32H,2,12-16H2,1H3,(H,28,35)(H,33,34);/q;+1/p-1/t20-,21-;/m1./s1
InChIKeyJQQPUCSQHBYBDZ-MUCZFFFMSA-M
MW505.52 g/mol
LogP-1.17
Rot. Bonds12

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

sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 54581188) has the molecular formula C26H29FN3NaO5 and a molecular weight of 505.52 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID54581188
Molecular FormulaC26H29FN3NaO5
Molecular Weight505.52 g/mol
Exact Mass505.20
IUPAC Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C26H30FN3O5.Na/c1-2-22-24(26(35)28-16-17-6-4-3-5-7-17)29-25(18-8-10-19(27)11-9-18)30(22)13-12-20(31)14-21(32)15-23(33)34;/h3-11,20-21,31-32H,2,12-16H2,1H3,(H,28,35)(H,33,34);/q;+1/p-1/t20-,21-;/m1./s1
InChIKeyJQQPUCSQHBYBDZ-MUCZFFFMSA-M
XLogP-1.17
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 54581188) is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is CCc1c(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)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is JQQPUCSQHBYBDZ-MUCZFFFMSA-M. The full InChI is InChI=1S/C26H30FN3O5.Na/c1-2-22-24(26(35)28-16-17-6-4-3-5-7-17)29-25(18-8-10-19(27)11-9-18)30(22)13-12-20(31)14-21(32)15-23(33)34;/h3-11,20-21,31-32H,2,12-16H2,1H3,(H,28,35)(H,33,34);/q;+1/p-1/t20-,21-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 505.52 g/mol, XLogP of -1.17, 12 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)-5-ethyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 54581188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).