2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid

C32H55N9O7 — CID 18364492

About 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid

2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid (PubChem CID 18364492) has the molecular formula C32H55N9O7 and a molecular weight of 677.85 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid
• PubChem CID: 18364492
• Molecular Formula: C32H55N9O7
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.42
• IUPAC Name: 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C32H55N9O7/c1-21(28(44)37-20-27(42)43)38-30(46)24(13-5-8-16-33)40-32(48)26(15-7-10-18-35)41-31(47)25(14-6-9-17-34)39-29(45)23(36)19-22-11-3-2-4-12-22/h2-4,11-12,21,23-26H,5-10,13-20,33-36H2,1H3,(H,37,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)(H,42,43)
• InChIKey: AHMXGVFQDWGTAK-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 286.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid (CID 18364492) is 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid?

The InChIKey is AHMXGVFQDWGTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N9O7/c1-21(28(44)37-20-27(42)43)38-30(46)24(13-5-8-16-33)40-32(48)26(15-7-10-18-35)41-31(47)25(14-6-9-17-34)39-29(45)23(36)19-22-11-3-2-4-12-22/h2-4,11-12,21,23-26H,5-10,13-20,33-36H2,1H3,(H,37,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)(H,42,43).

What are the key properties of 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid?

2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid has a molecular weight of 677.85 g/mol, XLogP of -1.90, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-phenylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 18364492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).