benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C24H31N5O5 — CID 138730428

About benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 138730428) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 138730428
• Molecular Formula: C24H31N5O5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.23
• IUPAC Name: benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cnn(c2)CCCNC(=O)C1=O
• InChI: InChI=1S/C24H31N5O5/c1-16(2)11-20(28-24(33)34-15-17-7-4-3-5-8-17)22(31)27-19-12-18-13-26-29(14-18)10-6-9-25-23(32)21(19)30/h3-5,7-8,13-14,16,19-20H,6,9-12,15H2,1-2H3,(H,25,32)(H,27,31)(H,28,33)
• InChIKey: JVZUWMDBFKLVDM-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
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 N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 138730428) is benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cnn(c2)CCCNC(=O)C1=O.

What is the InChIKey of benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JVZUWMDBFKLVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-16(2)11-20(28-24(33)34-15-17-7-4-3-5-8-17)22(31)27-19-12-18-13-26-29(14-18)10-6-9-25-23(32)21(19)30/h3-5,7-8,13-14,16,19-20H,6,9-12,15H2,1-2H3,(H,25,32)(H,27,31)(H,28,33).

What are the key properties of benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 469.54 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138730428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).