2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C21H39N5O7 — CID 18251111

About 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18251111) has the molecular formula C21H39N5O7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18251111
• Molecular Formula: C21H39N5O7
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.28
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C21H39N5O7/c1-11(2)9-15(20(31)26-17(12(3)4)21(32)33)25-19(30)14(7-5-6-8-22)24-18(29)13(23)10-16(27)28/h11-15,17H,5-10,22-23H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)
• InChIKey: FHEUYMFTYQBEFQ-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 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18251111) is 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

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

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

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

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

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

2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic 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 2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18251111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).