2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C18H35N5O6 — CID 18491264

About 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18491264) has the molecular formula C18H35N5O6 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18491264
• Molecular Formula: C18H35N5O6
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.26
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)CN)C(C)O)C(=O)O
• InChI: InChI=1S/C18H35N5O6/c1-4-10(2)14(18(28)29)23-16(26)12(7-5-6-8-19)21-17(27)15(11(3)24)22-13(25)9-20/h10-12,14-15,24H,4-9,19-20H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
• InChIKey: YJVUXCODJMCTSJ-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	-1.96
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-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18491264) is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)CN)C(C)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is YJVUXCODJMCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6/c1-4-10(2)14(18(28)29)23-16(26)12(7-5-6-8-19)21-17(27)15(11(3)24)22-13(25)9-20/h10-12,14-15,24H,4-9,19-20H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29).

What are the key properties of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 417.51 g/mol, XLogP of -1.96, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18491264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).