2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)

C31H38F12N4O11 — CID 175739218

About 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)

2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 175739218) has the molecular formula C31H38F12N4O11 and a molecular weight of 870.64 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 175739218
• Molecular Formula: C31H38F12N4O11
• Molecular Weight: 870.64 g/mol
• Exact Mass: 870.23
• IUPAC Name: 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCCCC(NC(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H35F3N4O5.3C2HF3O2/c1-2-3-9-19(24(36)37-23(35)17-10-12-30-13-11-17)31-22(34)20(15-25(26,27)28)32-21(33)18(29)14-16-7-5-4-6-8-16;3*3-2(4,5)1(6)7/h4-8,17-20,30H,2-3,9-15,29H2,1H3,(H,31,34)(H,32,33);3*(H,6,7)/t18-,19?,20-;;;/m1.../s1
• InChIKey: BRKMACFNMWSVMJ-YTODUXIJSA-N
• XLogP: 3.64
• TPSA: 251.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.64
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) (CID 175739218) is 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) is CCCCC(NC(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is BRKMACFNMWSVMJ-YTODUXIJSA-N. The full InChI is InChI=1S/C25H35F3N4O5.3C2HF3O2/c1-2-3-9-19(24(36)37-23(35)17-10-12-30-13-11-17)31-22(34)20(15-25(26,27)28)32-21(33)18(29)14-16-7-5-4-6-8-16;3*3-2(4,5)1(6)7/h4-8,17-20,30H,2-3,9-15,29H2,1H3,(H,31,34)(H,32,33);3*(H,6,7)/t18-,19?,20-;;;/m1.../s1.

What are the key properties of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 870.64 g/mol, XLogP of 3.64, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175739218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).