9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid

C43H55F3N8O10 — CID 90123758

About 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid

9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 90123758) has the molecular formula C43H55F3N8O10 and a molecular weight of 900.95 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 90123758
• Molecular Formula: C43H55F3N8O10
• Molecular Weight: 900.95 g/mol
• Exact Mass: 900.40
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CNNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)47-34(16-11-23-44-39(42)53)37(51)46-28-20-18-27(19-21-28)24-56-41(55)49-43-3)48-35(50)17-5-4-10-22-45-40(54)57-25-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33;3-2(4,5)1(6)7/h6-9,12-15,18-21,26,33-34,36,43H,4-5,10-11,16-17,22-25H2,1-3H3,(H,45,54)(H,46,51)(H,47,52)(H,48,50)(H,49,55)(H3,42,44,53);(H,6,7)/t34-,36-;/m0./s1
• InChIKey: RKJCTMVQDNGRSX-XEVFNOHLSA-N
• XLogP: 4.79
• TPSA: 268.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.95
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid (CID 90123758) is 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid is CNNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is RKJCTMVQDNGRSX-XEVFNOHLSA-N. The full InChI is InChI=1S/C41H54N8O8.C2HF3O2/c1-26(2)36(38(52)47-34(16-11-23-44-39(42)53)37(51)46-28-20-18-27(19-21-28)24-56-41(55)49-43-3)48-35(50)17-5-4-10-22-45-40(54)57-25-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33;3-2(4,5)1(6)7/h6-9,12-15,18-21,26,33-34,36,43H,4-5,10-11,16-17,22-25H2,1-3H3,(H,45,54)(H,46,51)(H,47,52)(H,48,50)(H,49,55)(H3,42,44,53);(H,6,7)/t34-,36-;/m0./s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid?

9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 900.95 g/mol, XLogP of 4.79, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylaminocarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90123758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).