N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide

C33H30N4O5S — CID 68889803

About N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide

N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide (PubChem CID 68889803) has the molecular formula C33H30N4O5S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide
• PubChem CID: 68889803
• Molecular Formula: C33H30N4O5S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.19
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide
• SMILES: O=C(NC(Cc1cccs1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C33H30N4O5S/c38-29-21-37(30(39)18-22-6-4-15-34-20-22)28-14-16-36(31(28)29)33(41)27(19-26-9-5-17-43-26)35-32(40)23-10-12-25(13-11-23)42-24-7-2-1-3-8-24/h1-13,15,17,20,27-28,31H,14,16,18-19,21H2,(H,35,40)
• InChIKey: HZWYKOXRBFVRPA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide?

The IUPAC name of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide (CID 68889803) is N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide.

What is the SMILES notation for N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide?

The canonical SMILES for N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide is O=C(NC(Cc1cccs1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide?

The InChIKey is HZWYKOXRBFVRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5S/c38-29-21-37(30(39)18-22-6-4-15-34-20-22)28-14-16-36(31(28)29)33(41)27(19-26-9-5-17-43-26)35-32(40)23-10-12-25(13-11-23)42-24-7-2-1-3-8-24/h1-13,15,17,20,27-28,31H,14,16,18-19,21H2,(H,35,40).

What are the key properties of N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide?

N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide has a molecular weight of 594.69 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 68889803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).