6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C21H39N5O7 — CID 18302002

About 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 18302002) has the molecular formula C21H39N5O7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 18302002
• Molecular Formula: C21H39N5O7
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.28
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C21H39N5O7/c1-11(2)9-13(23)18(29)26-17(12(3)4)20(31)25-15(10-16(27)28)19(30)24-14(21(32)33)7-5-6-8-22/h11-15,17H,5-10,22-23H2,1-4H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33)
• InChIKey: BKEWFFYDDZOFGX-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	-0.84
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-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 18302002) is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)C(C)C.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The InChIKey is BKEWFFYDDZOFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O7/c1-11(2)9-13(23)18(29)26-17(12(3)4)20(31)25-15(10-16(27)28)19(30)24-14(21(32)33)7-5-6-8-22/h11-15,17H,5-10,22-23H2,1-4H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 473.57 g/mol, XLogP of -0.84, 16 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-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18302002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).