1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid

C41H62N6O8 — CID 174950770

About 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid

1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 174950770) has the molecular formula C41H62N6O8 and a molecular weight of 766.98 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 174950770
• Molecular Formula: C41H62N6O8
• Molecular Weight: 766.98 g/mol
• Exact Mass: 766.46
• IUPAC Name: 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: COCCOCCNCCCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C41H62N6O8/c1-29(2)26-35(46-39(50)36(28-31-14-8-5-9-15-31)45-37(48)33(42)27-30-12-6-4-7-13-30)38(49)44-34(16-10-11-19-43-20-23-55-25-24-54-3)40(51)47-21-17-32(18-22-47)41(52)53/h4-9,12-15,29,32-36,43H,10-11,16-28,42H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,52,53)
• InChIKey: SHLDEIBGSHSGEG-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 201.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.98
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
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 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid (CID 174950770) is 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid is COCCOCCNCCCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is SHLDEIBGSHSGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N6O8/c1-29(2)26-35(46-39(50)36(28-31-14-8-5-9-15-31)45-37(48)33(42)27-30-12-6-4-7-13-30)38(49)44-34(16-10-11-19-43-20-23-55-25-24-54-3)40(51)47-21-17-32(18-22-47)41(52)53/h4-9,12-15,29,32-36,43H,10-11,16-28,42H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,52,53).

What are the key properties of 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid?

1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 766.98 g/mol, XLogP of 2.05, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[2-(2-methoxyethoxy)ethylamino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174950770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).