(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C37H43FN2O6 — CID 11490572

About (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11490572) has the molecular formula C37H43FN2O6 and a molecular weight of 630.76 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11490572
• Molecular Formula: C37H43FN2O6
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.31
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)OCc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
• InChI: InChI=1S/C37H43FN2O6/c1-23(2)35-34(37(45)39-29-16-10-25(11-17-29)22-46-24(3)4)33(26-8-6-5-7-9-26)36(27-12-14-28(38)15-13-27)40(35)19-18-30(41)20-31(42)21-32(43)44/h5-17,23-24,30-31,41-42H,18-22H2,1-4H3,(H,39,45)(H,43,44)/t30-,31-/m1/s1
• InChIKey: MKXDXQNISFKWSP-FIRIVFDPSA-N
• XLogP: 7.24
• TPSA: 121.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11490572) is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)OCc1ccc(NC(=O)c2c(-c3ccccc3)c(-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-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is MKXDXQNISFKWSP-FIRIVFDPSA-N. The full InChI is InChI=1S/C37H43FN2O6/c1-23(2)35-34(37(45)39-29-16-10-25(11-17-29)22-46-24(3)4)33(26-8-6-5-7-9-26)36(27-12-14-28(38)15-13-27)40(35)19-18-30(41)20-31(42)21-32(43)44/h5-17,23-24,30-31,41-42H,18-22H2,1-4H3,(H,39,45)(H,43,44)/t30-,31-/m1/s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 630.76 g/mol, XLogP of 7.24, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11490572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).