methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate

C30H35N5O4 — CID 54293234

About methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate

methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate (PubChem CID 54293234) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
• PubChem CID: 54293234
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
• SMILES: COC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C30H35N5O4/c1-21-15-17-22(18-16-21)20-33-27(36)25(14-9-19-32-29(31)35-30(38)39-2)34-28(37)26(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-18,25-26H,9,14,19-20H2,1-2H3,(H,33,36)(H,34,37)(H3,31,32,35,38)
• InChIKey: RYZOJUIBLADHDF-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The IUPAC name of methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate (CID 54293234) is methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate.

What is the SMILES notation for methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The canonical SMILES for methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate is COC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(C)cc1.

What is the InChIKey of methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The InChIKey is RYZOJUIBLADHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-21-15-17-22(18-16-21)20-33-27(36)25(14-9-19-32-29(31)35-30(38)39-2)34-28(37)26(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-18,25-26H,9,14,19-20H2,1-2H3,(H,33,36)(H,34,37)(H3,31,32,35,38).

What are the key properties of methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate has a molecular weight of 529.64 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate is sourced from PubChem (CID 54293234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).