9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid

C41H48F3N5O7S — CID 68763776

About 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid

9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 68763776) has the molecular formula C41H48F3N5O7S and a molecular weight of 811.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 68763776
• Molecular Formula: C41H48F3N5O7S
• Molecular Weight: 811.92 g/mol
• Exact Mass: 811.32
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CNC(C)C(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CSCC1C(=O)NC1CCCc2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H47N5O5S.C2HF3O2/c1-25(40-2)36(45)43-34(38(47)44-24-50-23-35(44)37(46)42-33-20-11-13-26-12-3-4-14-27(26)33)19-9-10-21-41-39(48)49-22-32-30-17-7-5-15-28(30)29-16-6-8-18-31(29)32;3-2(4,5)1(6)7/h3-8,12,14-18,25,32-35,40H,9-11,13,19-24H2,1-2H3,(H,41,48)(H,42,46)(H,43,45);(H,6,7)
• InChIKey: WZUOQARXDIMUAQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 166.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid (CID 68763776) is 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid is CNC(C)C(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CSCC1C(=O)NC1CCCc2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is WZUOQARXDIMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O5S.C2HF3O2/c1-25(40-2)36(45)43-34(38(47)44-24-50-23-35(44)37(46)42-33-20-11-13-26-12-3-4-14-27(26)33)19-9-10-21-41-39(48)49-22-32-30-17-7-5-15-28(30)29-16-6-8-18-31(29)32;3-2(4,5)1(6)7/h3-8,12,14-18,25,32-35,40H,9-11,13,19-24H2,1-2H3,(H,41,48)(H,42,46)(H,43,45);(H,6,7).

What are the key properties of 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid?

9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 811.92 g/mol, XLogP of 5.52, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68763776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).