9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid

C36H42F3N5O8 — CID 161474154

About 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid

9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 161474154) has the molecular formula C36H42F3N5O8 and a molecular weight of 729.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 161474154
• Molecular Formula: C36H42F3N5O8
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.30
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CCC[C@@H](NC(=O)OCc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1)C(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H41N5O6.C2HF3O2/c1-4-9-30(37-33(42)44-19-22-14-16-23(17-15-22)36-31(40)29(35)18-21(2)3)32(41)38-39-34(43)45-20-28-26-12-7-5-10-24(26)25-11-6-8-13-27(25)28;3-2(4,5)1(6)7/h5-8,10-17,21,28-30H,4,9,18-20,35H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43);(H,6,7)/t29-,30+;/m0./s1
• InChIKey: SWDJZSXWGSEUDI-XCCPJCIBSA-N
• XLogP: 5.60
• TPSA: 198.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid (CID 161474154) is 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid is CCC[C@@H](NC(=O)OCc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1)C(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is SWDJZSXWGSEUDI-XCCPJCIBSA-N. The full InChI is InChI=1S/C34H41N5O6.C2HF3O2/c1-4-9-30(37-33(42)44-19-22-14-16-23(17-15-22)36-31(40)29(35)18-21(2)3)32(41)38-39-34(43)45-20-28-26-12-7-5-10-24(26)25-11-6-8-13-27(25)28;3-2(4,5)1(6)7/h5-8,10-17,21,28-30H,4,9,18-20,35H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43);(H,6,7)/t29-,30+;/m0./s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid?

9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 729.75 g/mol, XLogP of 5.60, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[(2R)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methoxycarbonylamino]pentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161474154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).