N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide

C33H35N7O3 — CID 20755803

About N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide

N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide (PubChem CID 20755803) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide
• PubChem CID: 20755803
• Molecular Formula: C33H35N7O3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide
• SMILES: N/C(=N\Cc1ccc(O)cc1)NC(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C33H35N7O3/c34-31(37-20-24-14-16-28(41)17-15-24)39-33(43)40-32(35)38-22-26-11-7-10-25(18-26)21-36-30(42)29(27-12-5-2-6-13-27)19-23-8-3-1-4-9-23/h1-18,29,41H,19-22H2,(H,36,42)(H6,34,35,37,38,39,40,43)
• InChIKey: JEQXHBCNDKAVGG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 167.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?

The IUPAC name of N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide (CID 20755803) is N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide.

What is the SMILES notation for N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?

The canonical SMILES for N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide is N/C(=N\Cc1ccc(O)cc1)NC(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1.

What is the InChIKey of N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?

The InChIKey is JEQXHBCNDKAVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c34-31(37-20-24-14-16-28(41)17-15-24)39-33(43)40-32(35)38-22-26-11-7-10-25(18-26)21-36-30(42)29(27-12-5-2-6-13-27)19-23-8-3-1-4-9-23/h1-18,29,41H,19-22H2,(H,36,42)(H6,34,35,37,38,39,40,43).

What are the key properties of N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?

N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide has a molecular weight of 577.69 g/mol, XLogP of 3.66, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide is sourced from PubChem (CID 20755803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).