(3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

C30H37FN3O7S- — CID 58773058

About (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58773058) has the molecular formula C30H37FN3O7S- and a molecular weight of 602.71 g/mol. Its IUPAC name is (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 58773058
• Molecular Formula: C30H37FN3O7S-
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.23
• IUPAC Name: (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CSc1ccc([C@H](O)C(CO)NC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1
• InChI: InChI=1S/C30H38FN3O7S/c1-17(2)27-26(30(41)32-24(16-35)28(40)18-6-10-23(42-3)11-7-18)33-29(19-4-8-20(31)9-5-19)34(27)13-12-21(36)14-22(37)15-25(38)39/h4-11,17,21-22,24,28,35-37,40H,12-16H2,1-3H3,(H,32,41)(H,38,39)/p-1/t21-,22-,24?,28+/m1/s1
• InChIKey: SDMGITHRSVRYPA-ZQLROXLBSA-M
• XLogP: 2.00
• TPSA: 167.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 58773058) is (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-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-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is CSc1ccc([C@H](O)C(CO)NC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.

What is the InChIKey of (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is SDMGITHRSVRYPA-ZQLROXLBSA-M. The full InChI is InChI=1S/C30H38FN3O7S/c1-17(2)27-26(30(41)32-24(16-35)28(40)18-6-10-23(42-3)11-7-18)33-29(19-4-8-20(31)9-5-19)34(27)13-12-21(36)14-22(37)15-25(38)39/h4-11,17,21-22,24,28,35-37,40H,12-16H2,1-3H3,(H,32,41)(H,38,39)/p-1/t21-,22-,24?,28+/m1/s1.

What are the key properties of (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

(3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 602.71 g/mol, XLogP of 2.00, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[4-[[(1S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 58773058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).