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

C28H40N6O5 — CID 68889440

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

N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 68889440) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 68889440
• Molecular Formula: C28H40N6O5
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.31
• IUPAC Name: N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CC(=O)NCC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C28H40N6O5/c1-18(2)15-22(30-27(38)20-5-7-21(8-6-20)32-13-11-31(4)12-14-32)28(39)33-10-9-23-26(33)24(36)17-34(23)25(37)16-29-19(3)35/h5-8,18,22-23,26H,9-17H2,1-4H3,(H,29,35)(H,30,38)
• InChIKey: DZCFJPSIUUNMIK-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 68889440) is N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(=O)NCC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCN(C)CC2)cc1.

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

The InChIKey is DZCFJPSIUUNMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-18(2)15-22(30-27(38)20-5-7-21(8-6-20)32-13-11-31(4)12-14-32)28(39)33-10-9-23-26(33)24(36)17-34(23)25(37)16-29-19(3)35/h5-8,18,22-23,26H,9-17H2,1-4H3,(H,29,35)(H,30,38).

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

N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 540.67 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68889440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).