2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

C20H37N5O7 — CID 18237125

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18237125) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 18237125
• Molecular Formula: C20H37N5O7
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.27
• IUPAC Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H37N5O7/c1-4-11(2)16(19(30)24-14(20(31)32)8-9-15(26)27)25-18(29)13(7-5-6-10-21)23-17(28)12(3)22/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32)
• InChIKey: YWUBWUIYBWIBHU-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 18237125) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is YWUBWUIYBWIBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7/c1-4-11(2)16(19(30)24-14(20(31)32)8-9-15(26)27)25-18(29)13(7-5-6-10-21)23-17(28)12(3)22/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32).

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

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 459.54 g/mol, XLogP of -1.09, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18237125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).