4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one

C34H40N6O5S — CID 143667388

About 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one

4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 143667388) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 143667388
• Molecular Formula: C34H40N6O5S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.28
• IUPAC Name: 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: CC(C)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cc(OC2=C(C(C)C)C(c3cccs3)N(CCCn3ccnc3)C2=O)co1
• InChI: InChI=1S/C34H40N6O5S/c1-22(2)27-29(39(33(42)31(27)41)13-6-11-37-15-9-35-20-37)25-18-24(19-44-25)45-32-28(23(3)4)30(26-8-5-17-46-26)40(34(32)43)14-7-12-38-16-10-36-21-38/h5,8-10,15-23,29-30,41H,6-7,11-14H2,1-4H3
• InChIKey: SKMPCHPVBGAQQD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 118.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one (CID 143667388) is 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one is CC(C)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cc(OC2=C(C(C)C)C(c3cccs3)N(CCCn3ccnc3)C2=O)co1.

What is the InChIKey of 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one?

The InChIKey is SKMPCHPVBGAQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5S/c1-22(2)27-29(39(33(42)31(27)41)13-6-11-37-15-9-35-20-37)25-18-24(19-44-25)45-32-28(23(3)4)30(26-8-5-17-46-26)40(34(32)43)14-7-12-38-16-10-36-21-38/h5,8-10,15-23,29-30,41H,6-7,11-14H2,1-4H3.

What are the key properties of 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one?

4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 644.80 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-hydroxy-1-(3-imidazol-1-ylpropyl)-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl]furan-3-yl]oxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 143667388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).