(5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate

C29H37N5O3 — CID 70076307

About (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate

(5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate (PubChem CID 70076307) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate
• PubChem CID: 70076307
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate
• SMILES: [H]/N=C(\N)c1ccc(-n2nc(C)n(-c3ccc(CCC(=O)OC4CC(C)CCC4C(C)C)cc3)c2=O)cc1
• InChI: InChI=1S/C29H37N5O3/c1-18(2)25-15-5-19(3)17-26(25)37-27(35)16-8-21-6-11-23(12-7-21)33-20(4)32-34(29(33)36)24-13-9-22(10-14-24)28(30)31/h6-7,9-14,18-19,25-26H,5,8,15-17H2,1-4H3,(H3,30,31)
• InChIKey: FJMNUMQWOZXVBA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 115.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate (CID 70076307) is (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(-n2nc(C)n(-c3ccc(CCC(=O)OC4CC(C)CCC4C(C)C)cc3)c2=O)cc1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate?

The InChIKey is FJMNUMQWOZXVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-18(2)25-15-5-19(3)17-26(25)37-27(35)16-8-21-6-11-23(12-7-21)33-20(4)32-34(29(33)36)24-13-9-22(10-14-24)28(30)31/h6-7,9-14,18-19,25-26H,5,8,15-17H2,1-4H3,(H3,30,31).

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate?

(5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate has a molecular weight of 503.65 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate is sourced from PubChem (CID 70076307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).