(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

C29H35FN3O7- — CID 58773064

About (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

(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 (PubChem CID 58773064) has the molecular formula C29H35FN3O7- and a molecular weight of 556.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58773064
• Molecular Formula: C29H35FN3O7-
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.25
• IUPAC Name: (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
• SMILES: CC(C)c1c(C(=O)N[C@H](CO)[C@H](O)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
• InChI: InChI=1S/C29H36FN3O7/c1-17(2)26-25(29(40)31-23(16-34)27(39)18-6-4-3-5-7-18)32-28(19-8-10-20(30)11-9-19)33(26)13-12-21(35)14-22(36)15-24(37)38/h3-11,17,21-23,27,34-36,39H,12-16H2,1-2H3,(H,31,40)(H,37,38)/p-1/t21-,22-,23-,27-/m1/s1
• InChIKey: QETRJDCLIURKRZ-DVAKJLRASA-M
• XLogP: 1.28
• TPSA: 167.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)c1c(C(=O)N[C@H](CO)[C@H](O)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].

What is the InChIKey of (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?

The InChIKey is QETRJDCLIURKRZ-DVAKJLRASA-M. The full InChI is InChI=1S/C29H36FN3O7/c1-17(2)26-25(29(40)31-23(16-34)27(39)18-6-4-3-5-7-18)32-28(19-8-10-20(30)11-9-19)33(26)13-12-21(35)14-22(36)15-24(37)38/h3-11,17,21-23,27,34-36,39H,12-16H2,1-2H3,(H,31,40)(H,37,38)/p-1/t21-,22-,23-,27-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 556.61 g/mol, XLogP of 1.28, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58773064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).