N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C26H35N5O6S — CID 155724902

About N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 155724902) has the molecular formula C26H35N5O6S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 155724902
• Molecular Formula: C26H35N5O6S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• SMILES: CCC(C)(C)NC(=O)C(=O)N1CC2COc3c(cn(C)c3C(=O)Nc3ccc(C)c(C)c3)S(=O)(=O)NC2C1
• InChI: InChI=1S/C26H35N5O6S/c1-7-26(4,5)28-24(33)25(34)31-11-17-14-37-22-20(38(35,36)29-19(17)12-31)13-30(6)21(22)23(32)27-18-9-8-15(2)16(3)10-18/h8-10,13,17,19,29H,7,11-12,14H2,1-6H3,(H,27,32)(H,28,33)
• InChIKey: IRBISYJXTFYFRC-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	1.70
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 N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 155724902) is N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is CCC(C)(C)NC(=O)C(=O)N1CC2COc3c(cn(C)c3C(=O)Nc3ccc(C)c(C)c3)S(=O)(=O)NC2C1.

What is the InChIKey of N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is IRBISYJXTFYFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6S/c1-7-26(4,5)28-24(33)25(34)31-11-17-14-37-22-20(38(35,36)29-19(17)12-31)13-30(6)21(22)23(32)27-18-9-8-15(2)16(3)10-18/h8-10,13,17,19,29H,7,11-12,14H2,1-6H3,(H,27,32)(H,28,33).

What are the key properties of N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155724902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).