N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide

C26H28N4O6S — CID 90787808

About N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide

N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 90787808) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 90787808
• Molecular Formula: C26H28N4O6S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.17
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: CCCC(NC(=O)c1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1
• InChI: InChI=1S/C26H28N4O6S/c1-2-7-19(28-25(32)23-14-17-8-3-4-10-22(17)36-23)26(33)29-13-11-20-24(29)21(31)15-30(20)37(34,35)16-18-9-5-6-12-27-18/h3-6,8-10,12,14,19-20,24H,2,7,11,13,15-16H2,1H3,(H,28,32)
• InChIKey: XFVLANMLPFQJML-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	2.11
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-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 90787808) is N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide is CCCC(NC(=O)c1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1.

What is the InChIKey of N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is XFVLANMLPFQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-2-7-19(28-25(32)23-14-17-8-3-4-10-22(17)36-23)26(33)29-13-11-20-24(29)21(31)15-30(20)37(34,35)16-18-9-5-6-12-27-18/h3-6,8-10,12,14,19-20,24H,2,7,11,13,15-16H2,1H3,(H,28,32).

What are the key properties of N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide?

N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 2.11, 8 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-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90787808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).