(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid

C36H36F2N2O7 — CID 11239167

About (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 11239167) has the molecular formula C36H36F2N2O7 and a molecular weight of 646.69 g/mol. Its IUPAC name is (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 11239167
• Molecular Formula: C36H36F2N2O7
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.25
• IUPAC Name: (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: COC(=O)c1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)cc1
• InChI: InChI=1S/C36H36F2N2O7/c1-21(2)40-30(17-16-28(41)18-29(42)19-31(43)44)32(23-8-12-26(37)13-9-23)33(24-10-14-27(38)15-11-24)34(40)35(45)39-20-22-4-6-25(7-5-22)36(46)47-3/h4-17,21,28-29,41-42H,18-20H2,1-3H3,(H,39,45)(H,43,44)/b17-16+/t28-,29-/m1/s1
• InChIKey: JIARTLDEROOTPE-AKMNQYEOSA-N
• XLogP: 6.00
• TPSA: 138.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 11239167) is (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid is COC(=O)c1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)cc1.

What is the InChIKey of (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is JIARTLDEROOTPE-AKMNQYEOSA-N. The full InChI is InChI=1S/C36H36F2N2O7/c1-21(2)40-30(17-16-28(41)18-29(42)19-31(43)44)32(23-8-12-26(37)13-9-23)33(24-10-14-27(38)15-11-24)34(40)35(45)39-20-22-4-6-25(7-5-22)36(46)47-3/h4-17,21,28-29,41-42H,18-20H2,1-3H3,(H,39,45)(H,43,44)/b17-16+/t28-,29-/m1/s1.

What are the key properties of (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 646.69 g/mol, XLogP of 6.00, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 11239167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).