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

C22H41N5O7 — CID 18501993

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

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18501993) has the molecular formula C22H41N5O7 and a molecular weight of 487.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18501993
• Molecular Formula: C22H41N5O7
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.30
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)CC
• InChI: InChI=1S/C22H41N5O7/c1-5-12(3)17(24)20(31)26-15(11-16(28)29)19(30)27-18(13(4)6-2)21(32)25-14(22(33)34)9-7-8-10-23/h12-15,17-18H,5-11,23-24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)
• InChIKey: JPCKIOHNUUEMIM-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	-0.45
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 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18501993) is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is JPCKIOHNUUEMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O7/c1-5-12(3)17(24)20(31)26-15(11-16(28)29)19(30)27-18(13(4)6-2)21(32)25-14(22(33)34)9-7-8-10-23/h12-15,17-18H,5-11,23-24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34).

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

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 487.60 g/mol, XLogP of -0.45, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18501993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).