2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione

C24H32N4O7S — CID 87613127

About 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione

2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione (PubChem CID 87613127) has the molecular formula C24H32N4O7S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
• PubChem CID: 87613127
• Molecular Formula: C24H32N4O7S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
• SMILES: CC(C)CC(CC(=O)N1CCOCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C24H32N4O7S/c1-16(2)12-18(13-21(30)26-8-10-35-11-9-26)23(31)27-7-5-19-22(27)20(29)15-28(19)36(33,34)24(32)17-4-3-6-25-14-17/h3-4,6,14,16,18-19,22H,5,7-13,15H2,1-2H3
• InChIKey: HHCYZWOKVQSTBB-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 134.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	0
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 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The IUPAC name of 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione (CID 87613127) is 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione.

What is the SMILES notation for 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The canonical SMILES for 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione is CC(C)CC(CC(=O)N1CCOCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1.

What is the InChIKey of 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The InChIKey is HHCYZWOKVQSTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7S/c1-16(2)12-18(13-21(30)26-8-10-35-11-9-26)23(31)27-7-5-19-22(27)20(29)15-28(19)36(33,34)24(32)17-4-3-6-25-14-17/h3-4,6,14,16,18-19,22H,5,7-13,15H2,1-2H3.

What are the key properties of 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione has a molecular weight of 520.61 g/mol, XLogP of 0.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione is sourced from PubChem (CID 87613127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).