9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C57H85N3O5 — CID 134231656

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 134231656) has the molecular formula C57H85N3O5 and a molecular weight of 892.32 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 134231656
• Molecular Formula: C57H85N3O5
• Molecular Weight: 892.32 g/mol
• Exact Mass: 891.65
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H85N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-31-39-63-44-47(64-40-32-24-22-20-18-16-14-12-10-8-6-4-2)43-59-56(61)55(41-46-42-58-54-38-30-29-33-48(46)54)60-57(62)65-45-53-51-36-27-25-34-49(51)50-35-26-28-37-52(50)53/h25-30,33-38,42,47,53,55,58H,3-24,31-32,39-41,43-45H2,1-2H3,(H,59,61)(H,60,62)/t47?,55-/m0/s1
• InChIKey: LWELIRGNYSOPOT-VTDJDDAZSA-N
• XLogP: 14.54
• TPSA: 101.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.32
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 134231656) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LWELIRGNYSOPOT-VTDJDDAZSA-N. The full InChI is InChI=1S/C57H85N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-31-39-63-44-47(64-40-32-24-22-20-18-16-14-12-10-8-6-4-2)43-59-56(61)55(41-46-42-58-54-38-30-29-33-48(46)54)60-57(62)65-45-53-51-36-27-25-34-49(51)50-35-26-28-37-52(50)53/h25-30,33-38,42,47,53,55,58H,3-24,31-32,39-41,43-45H2,1-2H3,(H,59,61)(H,60,62)/t47?,55-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 892.32 g/mol, XLogP of 14.54, 37 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134231656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).