N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

C29H37N5O6 — CID 68958722

About N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 68958722) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 68958722
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1=CCOC1=O
• InChI: InChI=1S/C29H37N5O6/c1-18(2)16-22(30-26(36)19-4-6-20(7-5-19)32-13-11-31(3)12-14-32)28(38)33-10-8-23-25(33)24(35)17-34(23)27(37)21-9-15-40-29(21)39/h4-7,9,18,22-23,25H,8,10-17H2,1-3H3,(H,30,36)
• InChIKey: RNGZQNZGMNVOHD-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 68958722) is N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)CC(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1=CCOC1=O.

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

The InChIKey is RNGZQNZGMNVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-18(2)16-22(30-26(36)19-4-6-20(7-5-19)32-13-11-31(3)12-14-32)28(38)33-10-8-23-25(33)24(35)17-34(23)27(37)21-9-15-40-29(21)39/h4-7,9,18,22-23,25H,8,10-17H2,1-3H3,(H,30,36).

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

N-[4-methyl-1-oxo-1-[6-oxo-4-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 551.64 g/mol, XLogP of 0.45, 7 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-(5-oxo-2H-furan-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68958722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).