N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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

C29H31N3O5S2 — CID 68956786

About N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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 68956786) has the molecular formula C29H31N3O5S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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: 68956786
• Molecular Formula: C29H31N3O5S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.17
• IUPAC Name: N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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(C)C[C@H](NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H31N3O5S2/c1-19(2)17-23(30-28(34)21-12-10-20(11-13-21)26-9-6-16-38-26)29(35)31-15-14-24-27(31)25(33)18-32(24)39(36,37)22-7-4-3-5-8-22/h3-13,16,19,23-24,27H,14-15,17-18H2,1-2H3,(H,30,34)/t23-,24?,27-/m0/s1
• InChIKey: YQQVBJFXDTUEOF-OEUPSBDZSA-N
• XLogP: 3.80
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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 68956786) is N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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(C)C[C@H](NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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 YQQVBJFXDTUEOF-OEUPSBDZSA-N. The full InChI is InChI=1S/C29H31N3O5S2/c1-19(2)17-23(30-28(34)21-12-10-20(11-13-21)26-9-6-16-38-26)29(35)31-15-14-24-27(31)25(33)18-32(24)39(36,37)22-7-4-3-5-8-22/h3-13,16,19,23-24,27H,14-15,17-18H2,1-2H3,(H,30,34)/t23-,24?,27-/m0/s1.

What are the key properties of N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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 565.72 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-4-(benzenesulfonyl)-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 68956786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).