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

C27H30N4O7S — CID 68888715

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

1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (PubChem CID 68888715) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• PubChem CID: 68888715
• Molecular Formula: C27H30N4O7S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)Oc1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C27H30N4O7S/c1-17(2)12-20(29-27(34)38-24-13-19-7-3-4-8-23(19)37-24)26(33)30-11-9-21-25(30)22(32)15-31(21)39(35,36)16-18-6-5-10-28-14-18/h3-8,10,13-14,17,20-21,25H,9,11-12,15-16H2,1-2H3,(H,29,34)
• InChIKey: SJIBJYQCFFRAPN-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 139.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (CID 68888715) is 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

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

The canonical SMILES for 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is CC(C)CC(NC(=O)Oc1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1.

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

The InChIKey is SJIBJYQCFFRAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-17(2)12-20(29-27(34)38-24-13-19-7-3-4-8-23(19)37-24)26(33)30-11-9-21-25(30)22(32)15-31(21)39(35,36)16-18-6-5-10-28-14-18/h3-8,10,13-14,17,20-21,25H,9,11-12,15-16H2,1-2H3,(H,29,34).

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

1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate has a molecular weight of 554.63 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 68888715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).