(2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

C27H35F3N4O6 — CID 25160199

About (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25160199) has the molecular formula C27H35F3N4O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25160199
• Molecular Formula: C27H35F3N4O6
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.25
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N4O4.C2HF3O2/c1-18(20-12-6-3-7-13-20)17-27-23(30)22(16-19-10-4-2-5-11-19)29-25(33)28-21(24(31)32)14-8-9-15-26;3-2(4,5)1(6)7/h2-7,10-13,18,21-22H,8-9,14-17,26H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t18?,21-,22+;/m0./s1
• InChIKey: OHHWYFFOTYXPFX-JIEDINNASA-N
• XLogP: 3.03
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	6
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 (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25160199) is (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OHHWYFFOTYXPFX-JIEDINNASA-N. The full InChI is InChI=1S/C25H34N4O4.C2HF3O2/c1-18(20-12-6-3-7-13-20)17-27-23(30)22(16-19-10-4-2-5-11-19)29-25(33)28-21(24(31)32)14-8-9-15-26;3-2(4,5)1(6)7/h2-7,10-13,18,21-22H,8-9,14-17,26H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t18?,21-,22+;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 568.59 g/mol, XLogP of 3.03, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylpropylamino)propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25160199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).