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

C33H39FN2O6 — CID 143738431

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

(3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 143738431) has the molecular formula C33H39FN2O6 and a molecular weight of 578.68 g/mol. Its IUPAC name is (3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 143738431
• Molecular Formula: C33H39FN2O6
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: (3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)C1C(C(=O)NC2=C(O)CCC=C2)C(c2ccccc2)=C(c2ccc(F)cc2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C33H39FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-6,8-10,12-15,20,24-25,30-31,37-39H,7,11,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-,30?,31?/m1/s1
• InChIKey: DSCMXGYXIDFPJR-XEMPMCCSSA-N
• XLogP: 4.86
• TPSA: 130.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 143738431) is (3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)C1C(C(=O)NC2=C(O)CCC=C2)C(c2ccccc2)=C(c2ccc(F)cc2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O.

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

The InChIKey is DSCMXGYXIDFPJR-XEMPMCCSSA-N. The full InChI is InChI=1S/C33H39FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-6,8-10,12-15,20,24-25,30-31,37-39H,7,11,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-,30?,31?/m1/s1.

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

(3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 578.68 g/mol, XLogP of 4.86, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[5-(4-fluorophenyl)-3-[(2-hydroxycyclohexa-1,5-dien-1-yl)carbamoyl]-4-phenyl-2-propan-2-yl-2,3-dihydropyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 143738431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).