5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid

C54H61N5O9 — CID 146433335

About 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid

5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid (PubChem CID 146433335) has the molecular formula C54H61N5O9 and a molecular weight of 924.11 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid
• PubChem CID: 146433335
• Molecular Formula: C54H61N5O9
• Molecular Weight: 924.11 g/mol
• Exact Mass: 923.45
• IUPAC Name: 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid
• SMILES: CC/N=C1\C=C2Oc3cc(NCC)c(C)cc3C(c3ccc(C(=O)NCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)cc3C(=O)O)C2C=C1C
• InChI: InChI=1S/C54H61N5O9/c1-5-55-45-32-48-43(29-35(45)3)52(44-30-36(4)46(56-6-2)33-49(44)68-48)41-18-17-39(31-42(41)54(63)64)53(62)58-22-24-66-26-28-67-27-25-65-23-21-57-50(60)19-20-51(61)59-34-40-13-8-7-11-37(40)15-16-38-12-9-10-14-47(38)59/h7-18,29-33,43,52,56H,5-6,19-28,34H2,1-4H3,(H,57,60)(H,58,62)(H,63,64)/b16-15-,55-45+
• InChIKey: NFFIJMPOSPCAMX-SKGVPCDDSA-N
• XLogP: 7.96
• TPSA: 177.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.11
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid?

The IUPAC name of 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid (CID 146433335) is 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid is CC/N=C1\C=C2Oc3cc(NCC)c(C)cc3C(c3ccc(C(=O)NCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)cc3C(=O)O)C2C=C1C.

What is the InChIKey of 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid?

The InChIKey is NFFIJMPOSPCAMX-SKGVPCDDSA-N. The full InChI is InChI=1S/C54H61N5O9/c1-5-55-45-32-48-43(29-35(45)3)52(44-30-36(4)46(56-6-2)33-49(44)68-48)41-18-17-39(31-42(41)54(63)64)53(62)58-22-24-66-26-28-67-27-25-65-23-21-57-50(60)19-20-51(61)59-34-40-13-8-7-11-37(40)15-16-38-12-9-10-14-47(38)59/h7-18,29-33,43,52,56H,5-6,19-28,34H2,1-4H3,(H,57,60)(H,58,62)(H,63,64)/b16-15-,55-45+.

What are the key properties of 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid?

5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid has a molecular weight of 924.11 g/mol, XLogP of 7.96, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid is sourced from PubChem (CID 146433335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).