benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate

C25H34N6O5S — CID 138731032

About benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate

benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 138731032) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate
• PubChem CID: 138731032
• Molecular Formula: C25H34N6O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.23
• IUPAC Name: benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate
• SMILES: CC(C)C(CNC(C(=O)NC1Cc2nnc(s2)CNC(=O)C1=O)C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H34N6O5S/c1-14(2)18(29-25(35)36-13-16-8-6-5-7-9-16)11-26-21(15(3)4)23(33)28-17-10-19-30-31-20(37-19)12-27-24(34)22(17)32/h5-9,14-15,17-18,21,26H,10-13H2,1-4H3,(H,27,34)(H,28,33)(H,29,35)
• InChIKey: BOCUIDHYPKBQAO-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 151.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate (CID 138731032) is benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate is CC(C)C(CNC(C(=O)NC1Cc2nnc(s2)CNC(=O)C1=O)C(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate?

The InChIKey is BOCUIDHYPKBQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-14(2)18(29-25(35)36-13-16-8-6-5-7-9-16)11-26-21(15(3)4)23(33)28-17-10-19-30-31-20(37-19)12-27-24(34)22(17)32/h5-9,14-15,17-18,21,26H,10-13H2,1-4H3,(H,27,34)(H,28,33)(H,29,35).

What are the key properties of benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate?

benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 530.65 g/mol, XLogP of 1.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 138731032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).