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

C27H39F3N4O6 — CID 25161350

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

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25161350) has the molecular formula C27H39F3N4O6 and a molecular weight of 572.63 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25161350
• Molecular Formula: C27H39F3N4O6
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.28
• IUPAC Name: (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H]1CC1c1ccccc1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H38N4O4.C2HF3O2/c26-14-8-7-13-20(24(31)32)28-25(33)29-22(15-17-9-3-1-4-10-17)23(30)27-21-16-19(21)18-11-5-2-6-12-18;3-2(4,5)1(6)7/h2,5-6,11-12,17,19-22H,1,3-4,7-10,13-16,26H2,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t19?,20-,21+,22+;/m0./s1
• InChIKey: YLHBRWCUSYOSNI-HJWHMVEBSA-N
• XLogP: 3.51
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	3.51
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)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25161350) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H]1CC1c1ccccc1)C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is YLHBRWCUSYOSNI-HJWHMVEBSA-N. The full InChI is InChI=1S/C25H38N4O4.C2HF3O2/c26-14-8-7-13-20(24(31)32)28-25(33)29-22(15-17-9-3-1-4-10-17)23(30)27-21-16-19(21)18-11-5-2-6-12-18;3-2(4,5)1(6)7/h2,5-6,11-12,17,19-22H,1,3-4,7-10,13-16,26H2,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t19?,20-,21+,22+;/m0./s1.

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

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.63 g/mol, XLogP of 3.51, 12 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)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25161350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).