benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate

C30H37N3O6 — CID 162089482

About benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate

benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate (PubChem CID 162089482) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 162089482
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate
• SMILES: CC(C)C(CC(=O)OCc1ccccc1)C(=O)NC(C(=O)CC1Cc2cccc(n2)CNC(=O)C1=O)C(C)C
• InChI: InChI=1S/C30H37N3O6/c1-18(2)24(15-26(35)39-17-20-9-6-5-7-10-20)29(37)33-27(19(3)4)25(34)14-21-13-22-11-8-12-23(32-22)16-31-30(38)28(21)36/h5-12,18-19,21,24,27H,13-17H2,1-4H3,(H,31,38)(H,33,37)
• InChIKey: ZDKGVJIMTZWPJZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
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 benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate (CID 162089482) is benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate is CC(C)C(CC(=O)OCc1ccccc1)C(=O)NC(C(=O)CC1Cc2cccc(n2)CNC(=O)C1=O)C(C)C.

What is the InChIKey of benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is ZDKGVJIMTZWPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-18(2)24(15-26(35)39-17-20-9-6-5-7-10-20)29(37)33-27(19(3)4)25(34)14-21-13-22-11-8-12-23(32-22)16-31-30(38)28(21)36/h5-12,18-19,21,24,27H,13-17H2,1-4H3,(H,31,38)(H,33,37).

What are the key properties of benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate?

benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 535.64 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[1-(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 162089482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).