2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide

C29H38N6O4 — CID 22460922

About 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide

2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide (PubChem CID 22460922) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide.

Molecular Properties

• Compound Name: 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide
• PubChem CID: 22460922
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)NCc2cccc(C(N)=O)c2)C2CCCCC2)C(=O)N(C)C)cc1
• InChI: InChI=1S/C29H38N6O4/c1-35(2)29(39)23(16-18-11-13-21(14-12-18)25(30)31)27(37)34-24(20-8-4-3-5-9-20)28(38)33-17-19-7-6-10-22(15-19)26(32)36/h6-7,10-15,20,23-24H,3-5,8-9,16-17H2,1-2H3,(H3,30,31)(H2,32,36)(H,33,38)(H,34,37)
• InChIKey: IFBYFESTPMETIG-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 171.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide?

The IUPAC name of 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide (CID 22460922) is 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide.

What is the SMILES notation for 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide?

The canonical SMILES for 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide is [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)NCc2cccc(C(N)=O)c2)C2CCCCC2)C(=O)N(C)C)cc1.

What is the InChIKey of 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide?

The InChIKey is IFBYFESTPMETIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-35(2)29(39)23(16-18-11-13-21(14-12-18)25(30)31)27(37)34-24(20-8-4-3-5-9-20)28(38)33-17-19-7-6-10-22(15-19)26(32)36/h6-7,10-15,20,23-24H,3-5,8-9,16-17H2,1-2H3,(H3,30,31)(H2,32,36)(H,33,38)(H,34,37).

What are the key properties of 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide?

2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide has a molecular weight of 534.66 g/mol, XLogP of 1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide is sourced from PubChem (CID 22460922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).