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

C38H57N7O6 — CID 174951821

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

1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 174951821) has the molecular formula C38H57N7O6 and a molecular weight of 707.92 g/mol. Its IUPAC name is 1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 174951821
• Molecular Formula: C38H57N7O6
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.44
• IUPAC Name: 1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCNCCN)C(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C38H57N7O6/c1-26(2)23-32(35(47)42-31(15-9-10-19-41-20-18-39)37(49)45-21-16-29(17-22-45)38(50)51)44-36(48)33(25-28-13-7-4-8-14-28)43-34(46)30(40)24-27-11-5-3-6-12-27/h3-8,11-14,26,29-33,41H,9-10,15-25,39-40H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)(H,50,51)
• InChIKey: WGEIWAAAWMEFGU-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 208.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 174951821) is 1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is WGEIWAAAWMEFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N7O6/c1-26(2)23-32(35(47)42-31(15-9-10-19-41-20-18-39)37(49)45-21-16-29(17-22-45)38(50)51)44-36(48)33(25-28-13-7-4-8-14-28)43-34(46)30(40)24-27-11-5-3-6-12-27/h3-8,11-14,26,29-33,41H,9-10,15-25,39-40H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)(H,50,51).

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

1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 707.92 g/mol, XLogP of 1.34, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174951821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).