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

C29H38N6O6S — CID 68890092

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

N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 68890092) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 68890092
• Molecular Formula: C29H38N6O6S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.26
• IUPAC Name: N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-]
• InChI: InChI=1S/C29H38N6O6S/c1-20(2)18-23(30-28(37)21-7-9-22(10-8-21)32-16-14-31(3)15-17-32)29(38)33-13-11-24-27(33)25(36)19-35(24)42(40,41)26-6-4-5-12-34(26)39/h4-10,12,20,23-24,27H,11,13-19H2,1-3H3,(H,30,37)
• InChIKey: SMIBQHUDEYRFBX-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 137.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 68890092) is N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-].

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

The InChIKey is SMIBQHUDEYRFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-20(2)18-23(30-28(37)21-7-9-22(10-8-21)32-16-14-31(3)15-17-32)29(38)33-13-11-24-27(33)25(36)19-35(24)42(40,41)26-6-4-5-12-34(26)39/h4-10,12,20,23-24,27H,11,13-19H2,1-3H3,(H,30,37).

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

N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 598.73 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68890092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).