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

C29H35N5O5 — CID 123727081

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

N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 123727081) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 123727081
• Molecular Formula: C29H35N5O5
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(NC(=O)C(NC(=O)c1ccccc1)C(C)C)C(=O)NC(C(=O)C(=O)NCc1ccc(C#N)cc1)C(C)C
• InChI: InChI=1S/C29H35N5O5/c1-17(2)23(25(35)29(39)31-16-21-13-11-20(15-30)12-14-21)33-26(36)19(5)32-28(38)24(18(3)4)34-27(37)22-9-7-6-8-10-22/h6-14,17-19,23-24H,16H2,1-5H3,(H,31,39)(H,32,38)(H,33,36)(H,34,37)
• InChIKey: NVGBSWSMFVBZRN-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 157.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 123727081) is N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

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

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

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

The InChIKey is NVGBSWSMFVBZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-17(2)23(25(35)29(39)31-16-21-13-11-20(15-30)12-14-21)33-26(36)19(5)32-28(38)24(18(3)4)34-27(37)22-9-7-6-8-10-22/h6-14,17-19,23-24H,16H2,1-5H3,(H,31,39)(H,32,38)(H,33,36)(H,34,37).

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

N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 533.63 g/mol, XLogP of 1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[(4-cyanophenyl)methylamino]-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 123727081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).