N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

C50H68FN7O13 — CID 130426299

About N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 130426299) has the molecular formula C50H68FN7O13 and a molecular weight of 994.13 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
• PubChem CID: 130426299
• Molecular Formula: C50H68FN7O13
• Molecular Weight: 994.13 g/mol
• Exact Mass: 993.49
• IUPAC Name: N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
• SMILES: CC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3/C(NCCOCCOCCOCCOc3cccnc3F)=C(/N)c3ccccc32)C1=O
• InChI: InChI=1S/C50H68FN7O13/c1-37-35-46(62)57(50(37)63)19-13-43(59)54-17-21-65-24-27-68-30-29-67-26-23-64-20-14-44(60)53-16-12-45(61)58-36-38-7-2-3-8-39(38)48(47(52)40-9-4-5-10-41(40)58)55-18-22-66-25-28-69-31-32-70-33-34-71-42-11-6-15-56-49(42)51/h2-11,15,37,55H,12-14,16-36,52H2,1H3,(H,53,60)(H,54,59)/b48-47-
• InChIKey: NZWHOIMGJTZFGU-LGBQDSDHSA-N
• XLogP: 2.43
• TPSA: 240.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.13
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 130426299) is N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is CC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3/C(NCCOCCOCCOCCOc3cccnc3F)=C(/N)c3ccccc32)C1=O.

What is the InChIKey of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

The InChIKey is NZWHOIMGJTZFGU-LGBQDSDHSA-N. The full InChI is InChI=1S/C50H68FN7O13/c1-37-35-46(62)57(50(37)63)19-13-43(59)54-17-21-65-24-27-68-30-29-67-26-23-64-20-14-44(60)53-16-12-45(61)58-36-38-7-2-3-8-39(38)48(47(52)40-9-4-5-10-41(40)58)55-18-22-66-25-28-69-31-32-70-33-34-71-42-11-6-15-56-49(42)51/h2-11,15,37,55H,12-14,16-36,52H2,1H3,(H,53,60)(H,54,59)/b48-47-.

What are the key properties of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?

N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 994.13 g/mol, XLogP of 2.43, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 130426299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).