6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C16H31N5O5 — CID 18487694

About 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18487694) has the molecular formula C16H31N5O5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18487694
• Molecular Formula: C16H31N5O5
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.23
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C16H31N5O5/c1-3-10(2)14(21-13(23)9-19-12(22)8-18)15(24)20-11(16(25)26)6-4-5-7-17/h10-11,14H,3-9,17-18H2,1-2H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26)
• InChIKey: DXJRDZKFGCHWCW-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	-1.71
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 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18487694) is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is DXJRDZKFGCHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5/c1-3-10(2)14(21-13(23)9-19-12(22)8-18)15(24)20-11(16(25)26)6-4-5-7-17/h10-11,14H,3-9,17-18H2,1-2H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26).

What are the key properties of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 373.45 g/mol, XLogP of -1.71, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18487694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).