N-[4-methyl-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

C27H30N4O6S — CID 91582652

About N-[4-methyl-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-[4-methyl-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 91582652) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[4-methyl-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-[4-methyl-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: 91582652
• Molecular Formula: C27H30N4O6S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[4-methyl-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: CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1
• InChI: InChI=1S/C27H30N4O6S/c1-17(2)13-20(29-26(33)24-14-18-7-3-4-9-23(18)37-24)27(34)30-12-10-21-25(30)22(32)15-31(21)38(35,36)16-19-8-5-6-11-28-19/h3-9,11,14,17,20-21,25H,10,12-13,15-16H2,1-2H3,(H,29,33)
• InChIKey: UQYPCAAJIJBOIF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-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-[4-methyl-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 91582652) is N-[4-methyl-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-[4-methyl-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-[4-methyl-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 CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1.

What is the InChIKey of N-[4-methyl-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 UQYPCAAJIJBOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-17(2)13-20(29-26(33)24-14-18-7-3-4-9-23(18)37-24)27(34)30-12-10-21-25(30)22(32)15-31(21)38(35,36)16-19-8-5-6-11-28-19/h3-9,11,14,17,20-21,25H,10,12-13,15-16H2,1-2H3,(H,29,33).

What are the key properties of N-[4-methyl-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-[4-methyl-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 538.63 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-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 91582652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).