N-[4,4-dimethyl-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]furan-3-carboxamide

C24H28N4O7S — CID 91221118

About N-[4,4-dimethyl-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]furan-3-carboxamide

N-[4,4-dimethyl-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]furan-3-carboxamide (PubChem CID 91221118) has the molecular formula C24H28N4O7S and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[4,4-dimethyl-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]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[4,4-dimethyl-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]furan-3-carboxamide
• PubChem CID: 91221118
• Molecular Formula: C24H28N4O7S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.17
• IUPAC Name: N-[4,4-dimethyl-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]furan-3-carboxamide
• SMILES: CC(C)(C)CC(NC(=O)c1ccoc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C24H28N4O7S/c1-24(2,3)11-17(26-21(30)16-7-10-35-14-16)22(31)27-9-6-18-20(27)19(29)13-28(18)36(33,34)23(32)15-5-4-8-25-12-15/h4-5,7-8,10,12,14,17-18,20H,6,9,11,13H2,1-3H3,(H,26,30)
• InChIKey: MQMUOPAUQJFQLN-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 146.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,4-dimethyl-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]furan-3-carboxamide?

The IUPAC name of N-[4,4-dimethyl-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]furan-3-carboxamide (CID 91221118) is N-[4,4-dimethyl-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]furan-3-carboxamide.

What is the SMILES notation for N-[4,4-dimethyl-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]furan-3-carboxamide?

The canonical SMILES for N-[4,4-dimethyl-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]furan-3-carboxamide is CC(C)(C)CC(NC(=O)c1ccoc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1.

What is the InChIKey of N-[4,4-dimethyl-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]furan-3-carboxamide?

The InChIKey is MQMUOPAUQJFQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O7S/c1-24(2,3)11-17(26-21(30)16-7-10-35-14-16)22(31)27-9-6-18-20(27)19(29)13-28(18)36(33,34)23(32)15-5-4-8-25-12-15/h4-5,7-8,10,12,14,17-18,20H,6,9,11,13H2,1-3H3,(H,26,30).

What are the key properties of N-[4,4-dimethyl-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]furan-3-carboxamide?

N-[4,4-dimethyl-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]furan-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,4-dimethyl-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]furan-3-carboxamide is sourced from PubChem (CID 91221118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).