benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate

C34H36N4O4 — CID 10962783

About benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate

benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 10962783) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• PubChem CID: 10962783
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• SMILES: COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(/C(N)=N\C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C34H36N4O4/c1-23(2)37-30-19-18-28(26-12-8-5-9-13-26)29(32(30)41-3)20-31(39)36-21-24-14-16-27(17-15-24)33(35)38-34(40)42-22-25-10-6-4-7-11-25/h4-19,23,37H,20-22H2,1-3H3,(H,36,39)(H2,35,38,40)
• InChIKey: YLSIBUGMANBEIV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 115.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
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 benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The IUPAC name of benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate (CID 10962783) is benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

What is the SMILES notation for benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The canonical SMILES for benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate is COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(/C(N)=N\C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The InChIKey is YLSIBUGMANBEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-23(2)37-30-19-18-28(26-12-8-5-9-13-26)29(32(30)41-3)20-31(39)36-21-24-14-16-27(17-15-24)33(35)38-34(40)42-22-25-10-6-4-7-11-25/h4-19,23,37H,20-22H2,1-3H3,(H,36,39)(H2,35,38,40).

What are the key properties of benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 564.69 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 10962783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).