(3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C33H37FN2O5 — CID 98044769

About (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 98044769) has the molecular formula C33H37FN2O5 and a molecular weight of 560.67 g/mol. Its IUPAC name is (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 98044769
• Molecular Formula: C33H37FN2O5
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.27
• IUPAC Name: (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)[C@@H]1[C@H](C(=O)Nc2ccccc2)C(c2ccccc2)=C(c2ccc(F)cc2)N1CC[C@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C33H37FN2O5/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/h3-16,21,26-27,30-31,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27+,30+,31+/m0/s1
• InChIKey: VZZUOFHPOHQHQT-QKOWHPQASA-N
• XLogP: 5.27
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 98044769) is (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)[C@@H]1[C@H](C(=O)Nc2ccccc2)C(c2ccccc2)=C(c2ccc(F)cc2)N1CC[C@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is VZZUOFHPOHQHQT-QKOWHPQASA-N. The full InChI is InChI=1S/C33H37FN2O5/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/h3-16,21,26-27,30-31,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27+,30+,31+/m0/s1.

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

(3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 560.67 g/mol, XLogP of 5.27, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[(2R,3R)-5-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 98044769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).