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

C28H34N4O4S — CID 68888085

About N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-2-carbonyl)-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-(pyrrolidine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 68888085) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-2-carbonyl)-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-(pyrrolidine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68888085
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-2-carbonyl)-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)C1CCCN1
• InChI: InChI=1S/C28H34N4O4S/c1-17(2)15-21(30-26(34)19-9-7-18(8-10-19)24-6-4-14-37-24)28(36)31-13-11-22-25(31)23(33)16-32(22)27(35)20-5-3-12-29-20/h4,6-10,14,17,20-22,25,29H,3,5,11-13,15-16H2,1-2H3,(H,30,34)
• InChIKey: UXCXWFSJCKCDLL-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-2-carbonyl)-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-(pyrrolidine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-thiophen-2-ylbenzamide (CID 68888085) is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-2-carbonyl)-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-(pyrrolidine-2-carbonyl)-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-(pyrrolidine-2-carbonyl)-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)C1CCCN1.

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

The InChIKey is UXCXWFSJCKCDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-17(2)15-21(30-26(34)19-9-7-18(8-10-19)24-6-4-14-37-24)28(36)31-13-11-22-25(31)23(33)16-32(22)27(35)20-5-3-12-29-20/h4,6-10,14,17,20-22,25,29H,3,5,11-13,15-16H2,1-2H3,(H,30,34).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-2-carbonyl)-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-(pyrrolidine-2-carbonyl)-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 522.67 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-2-carbonyl)-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 68888085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).