2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide

C17H26N6O5 — CID 123979506

About 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide

2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide (PubChem CID 123979506) has the molecular formula C17H26N6O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide.

Molecular Properties

• Compound Name: 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide
• PubChem CID: 123979506
• Molecular Formula: C17H26N6O5
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.20
• IUPAC Name: 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide
• SMILES: CNC(=O)NC(CC(N)=O)C(=O)NC1C=CCCNC(=O)C=CC(C)NC1=O
• InChI: InChI=1S/C17H26N6O5/c1-10-6-7-14(25)20-8-4-3-5-11(15(26)21-10)22-16(27)12(9-13(18)24)23-17(28)19-2/h3,5-7,10-12H,4,8-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)(H,22,27)(H2,19,23,28)
• InChIKey: DLQWJXSNJNTAJL-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 171.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide?

The IUPAC name of 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide (CID 123979506) is 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide.

What is the SMILES notation for 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide?

The canonical SMILES for 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide is CNC(=O)NC(CC(N)=O)C(=O)NC1C=CCCNC(=O)C=CC(C)NC1=O.

What is the InChIKey of 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide?

The InChIKey is DLQWJXSNJNTAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O5/c1-10-6-7-14(25)20-8-4-3-5-11(15(26)21-10)22-16(27)12(9-13(18)24)23-17(28)19-2/h3,5-7,10-12H,4,8-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)(H,22,27)(H2,19,23,28).

What are the key properties of 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide?

2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide has a molecular weight of 394.43 g/mol, XLogP of -2.22, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide is sourced from PubChem (CID 123979506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).