4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

C24H29N5O6S — CID 68888006

About 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (PubChem CID 68888006) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
• PubChem CID: 68888006
• Molecular Formula: C24H29N5O6S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1
• InChI: InChI=1S/C24H29N5O6S/c1-15(2)12-19(26-23(31)16-5-7-17(25)8-6-16)24(32)28-11-9-20-22(28)21(30)14-29(20)36(34,35)18-4-3-10-27(33)13-18/h3-8,10,13,15,19-20,22H,9,11-12,14,25H2,1-2H3,(H,26,31)
• InChIKey: FNDYYBMAVSUOMF-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 156.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (CID 68888006) is 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(N)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1.

What is the InChIKey of 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The InChIKey is FNDYYBMAVSUOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-15(2)12-19(26-23(31)16-5-7-17(25)8-6-16)24(32)28-11-9-20-22(28)21(30)14-29(20)36(34,35)18-4-3-10-27(33)13-18/h3-8,10,13,15,19-20,22H,9,11-12,14,25H2,1-2H3,(H,26,31).

What are the key properties of 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide has a molecular weight of 515.59 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 68888006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).