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

C27H29FN3NaO5 — CID 54582211

IUPACsodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccccc2)c1C1CC1.[Na+]
InChIInChI=1S/C27H30FN3O5.Na/c28-20-10-8-19(9-11-20)26-30-24(27(36)29-16-17-4-2-1-3-5-17)25(18-6-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35;/h1-5,8-11,18,21-22,32-33H,6-7,12-16H2,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyGXIJWANQVFXMBX-HLUKFBSCSA-M
MW517.53 g/mol
LogP-0.86
Rot. Bonds12

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

sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 54582211) has the molecular formula C27H29FN3NaO5 and a molecular weight of 517.53 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID54582211
Molecular FormulaC27H29FN3NaO5
Molecular Weight517.53 g/mol
Exact Mass517.20
IUPAC Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccccc2)c1C1CC1.[Na+]
InChIInChI=1S/C27H30FN3O5.Na/c28-20-10-8-19(9-11-20)26-30-24(27(36)29-16-17-4-2-1-3-5-17)25(18-6-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35;/h1-5,8-11,18,21-22,32-33H,6-7,12-16H2,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyGXIJWANQVFXMBX-HLUKFBSCSA-M
XLogP-0.86
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 5-0.86
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)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 54582211) is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccccc2)c1C1CC1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is GXIJWANQVFXMBX-HLUKFBSCSA-M. The full InChI is InChI=1S/C27H30FN3O5.Na/c28-20-10-8-19(9-11-20)26-30-24(27(36)29-16-17-4-2-1-3-5-17)25(18-6-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35;/h1-5,8-11,18,21-22,32-33H,6-7,12-16H2,(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)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 517.53 g/mol, XLogP of -0.86, 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-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 54582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).