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

C31H38N4O5S — CID 68888989

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

N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 68888989) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68888989
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• SMILES: CC(=O)NC1(C(=O)N2CC(=O)C3C2CCN3C(=O)C(CC(C)C)NC(=O)c2ccc(-c3cccs3)cc2)CCCC1
• InChI: InChI=1S/C31H38N4O5S/c1-19(2)17-23(32-28(38)22-10-8-21(9-11-22)26-7-6-16-41-26)29(39)34-15-12-24-27(34)25(37)18-35(24)30(40)31(33-20(3)36)13-4-5-14-31/h6-11,16,19,23-24,27H,4-5,12-15,17-18H2,1-3H3,(H,32,38)(H,33,36)
• InChIKey: JSBGJGXVEBRTTF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (CID 68888989) is N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

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

The canonical SMILES for N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is CC(=O)NC1(C(=O)N2CC(=O)C3C2CCN3C(=O)C(CC(C)C)NC(=O)c2ccc(-c3cccs3)cc2)CCCC1.

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

The InChIKey is JSBGJGXVEBRTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-19(2)17-23(32-28(38)22-10-8-21(9-11-22)26-7-6-16-41-26)29(39)34-15-12-24-27(34)25(37)18-35(24)30(40)31(33-20(3)36)13-4-5-14-31/h6-11,16,19,23-24,27H,4-5,12-15,17-18H2,1-3H3,(H,32,38)(H,33,36).

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

N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 578.74 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1-acetamidocyclopentanecarbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68888989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).