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

C29H37ClN4O5 — CID 77473569

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

N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (PubChem CID 77473569) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 77473569
• Molecular Formula: C29H37ClN4O5
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NCc1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C29H37ClN4O5/c1-17(2)22(23(35)27(38)31-16-19-12-14-21(30)15-13-19)33-25(36)18(3)32-28(39)24(29(4,5)6)34-26(37)20-10-8-7-9-11-20/h7-15,17-18,22,24H,16H2,1-6H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)
• InChIKey: TUFCOPYEHDLIRV-UHFFFAOYSA-N
• XLogP: 3.02
• 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	557.09
LogP ≤ 5	3.02
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-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (CID 77473569) is N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NCc1ccc(Cl)cc1)C(C)C.

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

The InChIKey is TUFCOPYEHDLIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-17(2)22(23(35)27(38)31-16-19-12-14-21(30)15-13-19)33-25(36)18(3)32-28(39)24(29(4,5)6)34-26(37)20-10-8-7-9-11-20/h7-15,17-18,22,24H,16H2,1-6H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37).

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

N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide has a molecular weight of 557.09 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[(4-chlorophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 77473569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).