2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C17H33N5O5 — CID 18235591

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 18235591) has the molecular formula C17H33N5O5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18235591
• Molecular Formula: C17H33N5O5
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.25
• IUPAC Name: 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O
• InChI: InChI=1S/C17H33N5O5/c1-10(2)8-13(17(26)27)22-16(25)12(6-4-5-7-18)21-14(23)9-20-15(24)11(3)19/h10-13H,4-9,18-19H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27)
• InChIKey: LYLLGOOGSPHXPQ-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	-1.32
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-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 18235591) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is LYLLGOOGSPHXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5/c1-10(2)8-13(17(26)27)22-16(25)12(6-4-5-7-18)21-14(23)9-20-15(24)11(3)19/h10-13H,4-9,18-19H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27).

What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 387.48 g/mol, XLogP of -1.32, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18235591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).