4-(dimethylamino)-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]benzamide

C27H33N5O6S — CID 87613761

About 4-(dimethylamino)-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]benzamide

4-(dimethylamino)-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]benzamide (PubChem CID 87613761) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-(dimethylamino)-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]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-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]benzamide
• PubChem CID: 87613761
• Molecular Formula: C27H33N5O6S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: 4-(dimethylamino)-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]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
• InChI: InChI=1S/C27H33N5O6S/c1-17(2)15-21(29-25(34)18-8-10-19(11-9-18)30(3)4)26(35)31-14-12-22-24(31)23(33)16-32(22)39(37,38)27(36)20-7-5-6-13-28-20/h5-11,13,17,21-22,24H,12,14-16H2,1-4H3,(H,29,34)
• InChIKey: OIOPZEDTTYUWPY-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 137.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	1.32
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 4-(dimethylamino)-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]benzamide?

The IUPAC name of 4-(dimethylamino)-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]benzamide (CID 87613761) is 4-(dimethylamino)-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]benzamide.

What is the SMILES notation for 4-(dimethylamino)-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]benzamide?

The canonical SMILES for 4-(dimethylamino)-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]benzamide is CC(C)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1.

What is the InChIKey of 4-(dimethylamino)-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]benzamide?

The InChIKey is OIOPZEDTTYUWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-17(2)15-21(29-25(34)18-8-10-19(11-9-18)30(3)4)26(35)31-14-12-22-24(31)23(33)16-32(22)39(37,38)27(36)20-7-5-6-13-28-20/h5-11,13,17,21-22,24H,12,14-16H2,1-4H3,(H,29,34).

What are the key properties of 4-(dimethylamino)-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]benzamide?

4-(dimethylamino)-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]benzamide has a molecular weight of 555.66 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-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]benzamide is sourced from PubChem (CID 87613761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).