2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C26H43N5O5 — CID 18296192

About 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18296192) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18296192
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C26H43N5O5/c1-5-17(4)21(28)24(33)29-19(13-9-10-14-27)23(32)31-22(16(2)3)25(34)30-20(26(35)36)15-18-11-7-6-8-12-18/h6-8,11-12,16-17,19-22H,5,9-10,13-15,27-28H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)(H,35,36)
• InChIKey: YYWHDOWFMNGPKL-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 18296192) is 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is YYWHDOWFMNGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-5-17(4)21(28)24(33)29-19(13-9-10-14-27)23(32)31-22(16(2)3)25(34)30-20(26(35)36)15-18-11-7-6-8-12-18/h6-8,11-12,16-17,19-22H,5,9-10,13-15,27-28H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)(H,35,36).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 505.66 g/mol, XLogP of 0.93, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18296192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).