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

C27H28N4O8S — CID 87613879

About 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (PubChem CID 87613879) has the molecular formula C27H28N4O8S and a molecular weight of 568.61 g/mol. Its IUPAC name is 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• PubChem CID: 87613879
• Molecular Formula: C27H28N4O8S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.16
• IUPAC Name: 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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)C(=O)c1cccnc1
• InChI: InChI=1S/C27H28N4O8S/c1-16(2)12-19(29-27(35)39-23-13-17-6-3-4-8-22(17)38-23)25(33)30-11-9-20-24(30)21(32)15-31(20)40(36,37)26(34)18-7-5-10-28-14-18/h3-8,10,13-14,16,19-20,24H,9,11-12,15H2,1-2H3,(H,29,35)
• InChIKey: QKPFOWOHTMLFRL-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 156.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (CID 87613879) is 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-(pyridine-3-carbonylsulfonyl)-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-(pyridine-3-carbonylsulfonyl)-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)C(=O)c1cccnc1.

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

The InChIKey is QKPFOWOHTMLFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O8S/c1-16(2)12-19(29-27(35)39-23-13-17-6-3-4-8-22(17)38-23)25(33)30-11-9-20-24(30)21(32)15-31(20)40(36,37)26(34)18-7-5-10-28-14-18/h3-8,10,13-14,16,19-20,24H,9,11-12,15H2,1-2H3,(H,29,35).

What are the key properties of 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate has a molecular weight of 568.61 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 87613879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).