[4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride

C37H55Cl3F3N7O7 — CID 175393295

About [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride

[4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride (PubChem CID 175393295) has the molecular formula C37H55Cl3F3N7O7 and a molecular weight of 873.24 g/mol. Its IUPAC name is [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride.

Molecular Properties

• Compound Name: [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride
• PubChem CID: 175393295
• Molecular Formula: C37H55Cl3F3N7O7
• Molecular Weight: 873.24 g/mol
• Exact Mass: 871.32
• IUPAC Name: [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(OC(F)(F)F)cc1)C(=O)NC(CC(N)CCN)C(=O)OC(=O)C1CCNCC1.Cl.Cl.Cl
• InChI: InChI=1S/C37H52F3N7O7.3ClH/c1-22(2)18-29(33(49)47-31(21-26(42)12-15-41)36(52)53-35(51)25-13-16-44-17-14-25)46-34(50)30(20-23-6-4-3-5-7-23)45-32(48)28(43)19-24-8-10-27(11-9-24)54-37(38,39)40;;;/h3-11,22,25-26,28-31,44H,12-21,41-43H2,1-2H3,(H,45,48)(H,46,50)(H,47,49);3*1H/t26?,28-,29-,30-,31?;;;/m1.../s1
• InChIKey: FHXRDRVLNMZNOO-RGTHEBABSA-N
• XLogP: 2.60
• TPSA: 229.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.24
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride?

The IUPAC name of [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride (CID 175393295) is [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride.

What is the SMILES notation for [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride?

The canonical SMILES for [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(OC(F)(F)F)cc1)C(=O)NC(CC(N)CCN)C(=O)OC(=O)C1CCNCC1.Cl.Cl.Cl.

What is the InChIKey of [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride?

The InChIKey is FHXRDRVLNMZNOO-RGTHEBABSA-N. The full InChI is InChI=1S/C37H52F3N7O7.3ClH/c1-22(2)18-29(33(49)47-31(21-26(42)12-15-41)36(52)53-35(51)25-13-16-44-17-14-25)46-34(50)30(20-23-6-4-3-5-7-23)45-32(48)28(43)19-24-8-10-27(11-9-24)54-37(38,39)40;;;/h3-11,22,25-26,28-31,44H,12-21,41-43H2,1-2H3,(H,45,48)(H,46,50)(H,47,49);3*1H/t26?,28-,29-,30-,31?;;;/m1.../s1.

What are the key properties of [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride?

[4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride has a molecular weight of 873.24 g/mol, XLogP of 2.60, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride is sourced from PubChem (CID 175393295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).