N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide

C31H33N3O4S — CID 68891440

About N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide

N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 68891440) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68891440
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1ccccc1
• InChI: InChI=1S/C31H33N3O4S/c1-20(2)17-24(32-30(37)23-12-10-22(11-13-23)27-9-6-16-39-27)31(38)33-15-14-25-29(33)26(35)19-34(25)28(36)18-21-7-4-3-5-8-21/h3-13,16,20,24-25,29H,14-15,17-19H2,1-2H3,(H,32,37)
• InChIKey: OHFWPUBPVIHMFH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide (CID 68891440) is N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide is CC(C)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1ccccc1.

What is the InChIKey of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide?

The InChIKey is OHFWPUBPVIHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-20(2)17-24(32-30(37)23-12-10-22(11-13-23)27-9-6-16-39-27)31(38)33-15-14-25-29(33)26(35)19-34(25)28(36)18-21-7-4-3-5-8-21/h3-13,16,20,24-25,29H,14-15,17-19H2,1-2H3,(H,32,37).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide?

N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 543.69 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68891440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).