(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine

C41H46FN3O5 — CID 11672002

About (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine (PubChem CID 11672002) has the molecular formula C41H46FN3O5 and a molecular weight of 679.83 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine
• PubChem CID: 11672002
• Molecular Formula: C41H46FN3O5
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.34
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CNCc1ccccc1
• InChI: InChI=1S/C33H35FN2O5.C8H11N/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;1-9-7-8-5-3-2-4-6-8/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);2-6,9H,7H2,1H3/t26-,27-;/m1./s1
• InChIKey: YWTMZOIBKGEQRK-CNZCJKERSA-N
• XLogP: 7.72
• TPSA: 123.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine (CID 11672002) is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine?

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CNCc1ccccc1.

What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine?

The InChIKey is YWTMZOIBKGEQRK-CNZCJKERSA-N. The full InChI is InChI=1S/C33H35FN2O5.C8H11N/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;1-9-7-8-5-3-2-4-6-8/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);2-6,9H,7H2,1H3/t26-,27-;/m1./s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine?

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine has a molecular weight of 679.83 g/mol, XLogP of 7.72, 14 rotatable bonds, 5 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-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 11672002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).