4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide

C43H65N7O7 — CID 172598060

About 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide

4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 172598060) has the molecular formula C43H65N7O7 and a molecular weight of 792.03 g/mol. Its IUPAC name is 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 172598060
• Molecular Formula: C43H65N7O7
• Molecular Weight: 792.03 g/mol
• Exact Mass: 791.49
• IUPAC Name: 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: CCCC1CC(C)CC(C)C1CNC(=O)CNC(=O)CCOCCOCCOCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NC)Cc2ccccc21
• InChI: InChI=1S/C43H65N7O7/c1-5-10-32-26-30(2)25-31(3)36(32)27-47-40(53)28-48-39(52)17-19-55-21-23-57-24-22-56-20-18-50(45)43-34-12-7-6-11-33(34)29-49(41(54)16-15-38(51)46-4)37-14-9-8-13-35(37)42(43)44/h6-9,11-14,30-32,36H,5,10,15-29,44-45H2,1-4H3,(H,46,51)(H,47,53)(H,48,52)/b43-42-
• InChIKey: USOBLDDZZIBXIB-RPYQSRGHSA-N
• XLogP: 3.79
• TPSA: 190.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.03
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide?

The IUPAC name of 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide (CID 172598060) is 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide.

What is the SMILES notation for 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide?

The canonical SMILES for 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide is CCCC1CC(C)CC(C)C1CNC(=O)CNC(=O)CCOCCOCCOCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NC)Cc2ccccc21.

What is the InChIKey of 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is USOBLDDZZIBXIB-RPYQSRGHSA-N. The full InChI is InChI=1S/C43H65N7O7/c1-5-10-32-26-30(2)25-31(3)36(32)27-47-40(53)28-48-39(52)17-19-55-21-23-57-24-22-56-20-18-50(45)43-34-12-7-6-11-33(34)29-49(41(54)16-15-38(51)46-4)37-14-9-8-13-35(37)42(43)44/h6-9,11-14,30-32,36H,5,10,15-29,44-45H2,1-4H3,(H,46,51)(H,47,53)(H,48,52)/b43-42-.

What are the key properties of 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide?

4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 792.03 g/mol, XLogP of 3.79, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 172598060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).