9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate

C62H89N3O6 — CID 121336694

About 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate

9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate (PubChem CID 121336694) has the molecular formula C62H89N3O6 and a molecular weight of 972.41 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate
• PubChem CID: 121336694
• Molecular Formula: C62H89N3O6
• Molecular Weight: 972.41 g/mol
• Exact Mass: 971.68
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCN(Cc1ccc(OCCCC(=O)NCc2ccc(C)cc2)cc1OC)C(=O)CCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C62H89N3O6/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-29-44-65(48-52-41-42-53(46-59(52)69-3)70-45-30-35-60(66)64-47-51-39-37-50(2)38-40-51)61(67)36-23-20-17-14-15-18-21-28-43-63-62(68)71-49-58-56-33-26-24-31-54(56)55-32-25-27-34-57(55)58/h24-27,31-34,37-42,46,58H,4-23,28-30,35-36,43-45,47-49H2,1-3H3,(H,63,68)(H,64,66)
• InChIKey: IVJTVBGXZDCNMK-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.41
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate (CID 121336694) is 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate is CCCCCCCCCCCCCCCCN(Cc1ccc(OCCCC(=O)NCc2ccc(C)cc2)cc1OC)C(=O)CCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate?

The InChIKey is IVJTVBGXZDCNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H89N3O6/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-29-44-65(48-52-41-42-53(46-59(52)69-3)70-45-30-35-60(66)64-47-51-39-37-50(2)38-40-51)61(67)36-23-20-17-14-15-18-21-28-43-63-62(68)71-49-58-56-33-26-24-31-54(56)55-32-25-27-34-57(55)58/h24-27,31-34,37-42,46,58H,4-23,28-30,35-36,43-45,47-49H2,1-3H3,(H,63,68)(H,64,66).

What are the key properties of 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate?

9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate has a molecular weight of 972.41 g/mol, XLogP of 15.34, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate is sourced from PubChem (CID 121336694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).