(3-methyl-1-benzofuran-2-yl) N-[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 87613969

About (3-methyl-1-benzofuran-2-yl) N-[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

(3-methyl-1-benzofuran-2-yl) N-[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 87613969) has the molecular formula C27H28N4O8S and a molecular weight of 568.61 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl) N-[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: (3-methyl-1-benzofuran-2-yl) N-[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: 87613969
• Molecular Formula: C27H28N4O8S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.16
• IUPAC Name: (3-methyl-1-benzofuran-2-yl) N-[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: CCCC(NC(=O)Oc1oc2ccccc2c1C)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C27H28N4O8S/c1-3-7-19(29-27(35)39-26-16(2)18-9-4-5-10-22(18)38-26)24(33)30-13-11-20-23(30)21(32)15-31(20)40(36,37)25(34)17-8-6-12-28-14-17/h4-6,8-10,12,14,19-20,23H,3,7,11,13,15H2,1-2H3,(H,29,35)
• InChIKey: ZFYDRGAFLOTMER-UHFFFAOYSA-N
• XLogP: 2.42
• 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	2.42
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 (3-methyl-1-benzofuran-2-yl) N-[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 (3-methyl-1-benzofuran-2-yl) N-[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 87613969) is (3-methyl-1-benzofuran-2-yl) N-[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 (3-methyl-1-benzofuran-2-yl) N-[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 (3-methyl-1-benzofuran-2-yl) N-[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 CCCC(NC(=O)Oc1oc2ccccc2c1C)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1.

What is the InChIKey of (3-methyl-1-benzofuran-2-yl) N-[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 ZFYDRGAFLOTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O8S/c1-3-7-19(29-27(35)39-26-16(2)18-9-4-5-10-22(18)38-26)24(33)30-13-11-20-23(30)21(32)15-31(20)40(36,37)25(34)17-8-6-12-28-14-17/h4-6,8-10,12,14,19-20,23H,3,7,11,13,15H2,1-2H3,(H,29,35).

What are the key properties of (3-methyl-1-benzofuran-2-yl) N-[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?

(3-methyl-1-benzofuran-2-yl) N-[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 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-1-benzofuran-2-yl) N-[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 87613969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).