(7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate

C27H30N4O9S — CID 68893476

About (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate

(7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 68893476) has the molecular formula C27H30N4O9S and a molecular weight of 586.62 g/mol. Its IUPAC name is (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 68893476
• Molecular Formula: C27H30N4O9S
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.17
• IUPAC Name: (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: COc1cccc2cc(OC(=O)NC(CC(C)C)C(=O)N3CCC4C3C(=O)CN4S(=O)(=O)c3ccc[n+]([O-])c3)oc12
• InChI: InChI=1S/C27H30N4O9S/c1-16(2)12-19(28-27(34)40-23-13-17-6-4-8-22(38-3)25(17)39-23)26(33)30-11-9-20-24(30)21(32)15-31(20)41(36,37)18-7-5-10-29(35)14-18/h4-8,10,13-14,16,19-20,24H,9,11-12,15H2,1-3H3,(H,28,34)
• InChIKey: NRZHSCDONSGLOF-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 162.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate (CID 68893476) is (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate is COc1cccc2cc(OC(=O)NC(CC(C)C)C(=O)N3CCC4C3C(=O)CN4S(=O)(=O)c3ccc[n+]([O-])c3)oc12.

What is the InChIKey of (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is NRZHSCDONSGLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O9S/c1-16(2)12-19(28-27(34)40-23-13-17-6-4-8-22(38-3)25(17)39-23)26(33)30-11-9-20-24(30)21(32)15-31(20)41(36,37)18-7-5-10-29(35)14-18/h4-8,10,13-14,16,19-20,24H,9,11-12,15H2,1-3H3,(H,28,34).

What are the key properties of (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?

(7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 586.62 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 68893476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).