9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate

C64H85N13O17 — CID 168980319

About 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 168980319) has the molecular formula C64H85N13O17 and a molecular weight of 1308.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate
• PubChem CID: 168980319
• Molecular Formula: C64H85N13O17
• Molecular Weight: 1308.46 g/mol
• Exact Mass: 1307.62
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(N)cc2)n1
• InChI: InChI=1S/C64H85N13O17/c1-75-41-46(70-63(83)60-74-55(43-77(60)3)72-58(80)18-21-69-64(84)94-44-52-50-10-6-4-8-48(50)49-9-5-7-11-51(49)52)40-53(75)61(81)67-20-17-57(79)71-54-42-76(2)59(73-54)62(82)68-19-16-56(78)66-22-23-85-24-25-86-26-27-87-28-29-88-30-31-89-32-33-90-34-35-91-36-37-92-38-39-93-47-14-12-45(65)13-15-47/h4-15,40-43,52H,16-39,44,65H2,1-3H3,(H,66,78)(H,67,81)(H,68,82)(H,69,84)(H,70,83)(H,71,79)(H,72,80)
• InChIKey: XDOYIYOLSBRKJV-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 362.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.46
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate (CID 168980319) is 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate is Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(N)cc2)n1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate?

The InChIKey is XDOYIYOLSBRKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H85N13O17/c1-75-41-46(70-63(83)60-74-55(43-77(60)3)72-58(80)18-21-69-64(84)94-44-52-50-10-6-4-8-48(50)49-9-5-7-11-51(49)52)40-53(75)61(81)67-20-17-57(79)71-54-42-76(2)59(73-54)62(82)68-19-16-56(78)66-22-23-85-24-25-86-26-27-87-28-29-88-30-31-89-32-33-90-34-35-91-36-37-92-38-39-93-47-14-12-45(65)13-15-47/h4-15,40-43,52H,16-39,44,65H2,1-3H3,(H,66,78)(H,67,81)(H,68,82)(H,69,84)(H,70,83)(H,71,79)(H,72,80).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 1308.46 g/mol, XLogP of 3.40, 45 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[[2-[[5-[[3-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 168980319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).