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

C28H31FN3NaO6 — CID 54582212

IUPACsodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+]
InChIInChI=1S/C28H32FN3O6.Na/c1-38-23-10-2-17(3-11-23)16-30-28(37)25-26(18-4-5-18)32(13-12-21(33)14-22(34)15-24(35)36)27(31-25)19-6-8-20(29)9-7-19;/h2-3,6-11,18,21-22,33-34H,4-5,12-16H2,1H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyDEQZHJIRXIBITE-HLUKFBSCSA-M
MW547.56 g/mol
LogP-0.85
Rot. Bonds13

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

sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 54582212) has the molecular formula C28H31FN3NaO6 and a molecular weight of 547.56 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID54582212
Molecular FormulaC28H31FN3NaO6
Molecular Weight547.56 g/mol
Exact Mass547.21
IUPAC Namesodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+]
InChIInChI=1S/C28H32FN3O6.Na/c1-38-23-10-2-17(3-11-23)16-30-28(37)25-26(18-4-5-18)32(13-12-21(33)14-22(34)15-24(35)36)27(31-25)19-6-8-20(29)9-7-19;/h2-3,6-11,18,21-22,33-34H,4-5,12-16H2,1H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
InChIKeyDEQZHJIRXIBITE-HLUKFBSCSA-M
XLogP-0.85
TPSA136.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 54582212) is sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is DEQZHJIRXIBITE-HLUKFBSCSA-M. The full InChI is InChI=1S/C28H32FN3O6.Na/c1-38-23-10-2-17(3-11-23)16-30-28(37)25-26(18-4-5-18)32(13-12-21(33)14-22(34)15-24(35)36)27(31-25)19-6-8-20(29)9-7-19;/h2-3,6-11,18,21-22,33-34H,4-5,12-16H2,1H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 547.56 g/mol, XLogP of -0.85, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 54582212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).