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

C30H40N4O5 — CID 77473502

About N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[(4-methylphenyl)methylamino]-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-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 77473502) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[(4-methylphenyl)methylamino]-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-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 77473502
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1ccc(CNC(=O)C(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)c2ccccc2)C(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C30H40N4O5/c1-18(2)23(24(35)28(38)31-17-21-15-13-19(3)14-16-21)33-26(36)20(4)32-29(39)25(30(5,6)7)34-27(37)22-11-9-8-10-12-22/h8-16,18,20,23,25H,17H2,1-7H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)
• InChIKey: DLIOJNNIRLTVID-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[(4-methylphenyl)methylamino]-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-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 77473502) is N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[(4-methylphenyl)methylamino]-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-[(4-methylphenyl)methylamino]-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-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is Cc1ccc(CNC(=O)C(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)c2ccccc2)C(C)(C)C)C(C)C)cc1.

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

The InChIKey is DLIOJNNIRLTVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-18(2)23(24(35)28(38)31-17-21-15-13-19(3)14-16-21)33-26(36)20(4)32-29(39)25(30(5,6)7)34-27(37)22-11-9-8-10-12-22/h8-16,18,20,23,25H,17H2,1-7H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37).

What are the key properties of N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[(4-methylphenyl)methylamino]-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-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 536.67 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[[1-[[4-methyl-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 77473502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).