N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide

C30H46N6O6 — CID 77473445

About N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide

N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 77473445) has the molecular formula C30H46N6O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 77473445
• Molecular Formula: C30H46N6O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.35
• IUPAC Name: N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
• SMILES: CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NC(C)C(=O)N1CCN(C)CC1)C(C)C
• InChI: InChI=1S/C30H46N6O6/c1-18(2)22(23(37)27(40)32-20(4)29(42)36-16-14-35(8)15-17-36)33-25(38)19(3)31-28(41)24(30(5,6)7)34-26(39)21-12-10-9-11-13-21/h9-13,18-20,22,24H,14-17H2,1-8H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)
• InChIKey: LTFBUMPDRCXIFD-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 77473445) is N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NC(C)C(=O)N1CCN(C)CC1)C(C)C.

What is the InChIKey of N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is LTFBUMPDRCXIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O6/c1-18(2)22(23(37)27(40)32-20(4)29(42)36-16-14-35(8)15-17-36)33-25(38)19(3)31-28(41)24(30(5,6)7)34-26(39)21-12-10-9-11-13-21/h9-13,18-20,22,24H,14-17H2,1-8H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39).

What are the key properties of N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 586.73 g/mol, XLogP of 0.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 77473445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).