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

C31H32N4O7S — CID 87613389

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

N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide (PubChem CID 87613389) has the molecular formula C31H32N4O7S and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide
• PubChem CID: 87613389
• Molecular Formula: C31H32N4O7S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.20
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
• InChI: InChI=1S/C31H32N4O7S/c1-20(2)18-25(33-29(37)21-11-13-23(14-12-21)42-22-8-4-3-5-9-22)30(38)34-17-15-26-28(34)27(36)19-35(26)43(40,41)31(39)24-10-6-7-16-32-24/h3-14,16,20,25-26,28H,15,17-19H2,1-2H3,(H,33,37)
• InChIKey: XXUAOBGANUNPKR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	3.04
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-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide (CID 87613389) is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide is CC(C)CC(NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1.

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

The InChIKey is XXUAOBGANUNPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O7S/c1-20(2)18-25(33-29(37)21-11-13-23(14-12-21)42-22-8-4-3-5-9-22)30(38)34-17-15-26-28(34)27(36)19-35(26)43(40,41)31(39)24-10-6-7-16-32-24/h3-14,16,20,25-26,28H,15,17-19H2,1-2H3,(H,33,37).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide?

N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide has a molecular weight of 604.69 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 87613389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).