4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C41H60F3N7O8 — CID 172703274

About 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 172703274) has the molecular formula C41H60F3N7O8 and a molecular weight of 835.97 g/mol. Its IUPAC name is 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 172703274
• Molecular Formula: C41H60F3N7O8
• Molecular Weight: 835.97 g/mol
• Exact Mass: 835.45
• IUPAC Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(CNCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H59N7O6.C2HF3O2/c1-4-29(30-15-9-6-10-16-30)25-42-26-34(47)43-33(24-28-13-7-5-8-14-28)36(49)45-32(23-27(2)3)35(48)44-31(17-11-12-20-40)37(50)46-21-18-39(41,19-22-46)38(51)52;3-2(4,5)1(6)7/h5-10,13-16,27,29,31-33,42H,4,11-12,17-26,40-41H2,1-3H3,(H,43,47)(H,44,48)(H,45,49)(H,51,52);(H,6,7)/t29?,31-,32-,33-;/m1./s1
• InChIKey: DGBLRSYQRKYXIA-QRUOIGSNSA-N
• XLogP: 2.68
• TPSA: 246.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.97
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 172703274) is 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CCC(CNCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DGBLRSYQRKYXIA-QRUOIGSNSA-N. The full InChI is InChI=1S/C39H59N7O6.C2HF3O2/c1-4-29(30-15-9-6-10-16-30)25-42-26-34(47)43-33(24-28-13-7-5-8-14-28)36(49)45-32(23-27(2)3)35(48)44-31(17-11-12-20-40)37(50)46-21-18-39(41,19-22-46)38(51)52;3-2(4,5)1(6)7/h5-10,13-16,27,29,31-33,42H,4,11-12,17-26,40-41H2,1-3H3,(H,43,47)(H,44,48)(H,45,49)(H,51,52);(H,6,7)/t29?,31-,32-,33-;/m1./s1.

What are the key properties of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 835.97 g/mol, XLogP of 2.68, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172703274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).