benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H38N6O6 — CID 138731531

About benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731531) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138731531
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC1Cc2cn(cn2)CCNC(=O)C1=O
• InChI: InChI=1S/C28H38N6O6/c1-17(2)12-22(25(36)31-21-13-20-14-34(16-30-20)11-10-29-27(38)24(21)35)32-26(37)23(18(3)4)33-28(39)40-15-19-8-6-5-7-9-19/h5-9,14,16-18,21-23H,10-13,15H2,1-4H3,(H,29,38)(H,31,36)(H,32,37)(H,33,39)
• InChIKey: SVQPDQSQGNPJIO-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 160.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731531) is benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC1Cc2cn(cn2)CCNC(=O)C1=O.

What is the InChIKey of benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SVQPDQSQGNPJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-17(2)12-22(25(36)31-21-13-20-14-34(16-30-20)11-10-29-27(38)24(21)35)32-26(37)23(18(3)4)33-28(39)40-15-19-8-6-5-7-9-19/h5-9,14,16-18,21-23H,10-13,15H2,1-4H3,(H,29,38)(H,31,36)(H,32,37)(H,33,39).

What are the key properties of benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 554.65 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).