4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane

C35H57N5O4 — CID 178090976

About 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane

4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane (PubChem CID 178090976) has the molecular formula C35H57N5O4 and a molecular weight of 611.87 g/mol. Its IUPAC name is 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane.

Molecular Properties

• Compound Name: 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane
• PubChem CID: 178090976
• Molecular Formula: C35H57N5O4
• Molecular Weight: 611.87 g/mol
• Exact Mass: 611.44
• IUPAC Name: 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane
• SMILES: CC.CC.CC.CCCCNC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)C2COC(CC)C2O)=C(/N)c2ccccc21
• InChI: InChI=1S/C29H39N5O4.3C2H6/c1-3-5-16-32-25(35)14-15-26(36)33-17-19-10-6-7-11-20(19)28(27(30)21-12-8-9-13-22(21)33)34(31)23-18-38-24(4-2)29(23)37;3*1-2/h6-13,23-24,29,37H,3-5,14-18,30-31H2,1-2H3,(H,32,35);3*1-2H3/b28-27-
• InChIKey: AJKUGYKRCCRVPK-LQLYOVJDSA-N
• XLogP: 5.81
• TPSA: 134.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane?

The IUPAC name of 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane (CID 178090976) is 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane.

What is the SMILES notation for 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane?

The canonical SMILES for 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane is CC.CC.CC.CCCCNC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)C2COC(CC)C2O)=C(/N)c2ccccc21.

What is the InChIKey of 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane?

The InChIKey is AJKUGYKRCCRVPK-LQLYOVJDSA-N. The full InChI is InChI=1S/C29H39N5O4.3C2H6/c1-3-5-16-32-25(35)14-15-26(36)33-17-19-10-6-7-11-20(19)28(27(30)21-12-8-9-13-22(21)33)34(31)23-18-38-24(4-2)29(23)37;3*1-2/h6-13,23-24,29,37H,3-5,14-18,30-31H2,1-2H3,(H,32,35);3*1-2H3/b28-27-;;;.

What are the key properties of 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane?

4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane has a molecular weight of 611.87 g/mol, XLogP of 5.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane is sourced from PubChem (CID 178090976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).