2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C25H41N5O6 — CID 18750517

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 18750517) has the molecular formula C25H41N5O6 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18750517
• Molecular Formula: C25H41N5O6
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.31
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C25H41N5O6/c1-15(2)13-20(25(35)36)30-22(32)18(11-7-8-12-26)28-23(33)19(14-17-9-5-4-6-10-17)29-24(34)21(27)16(3)31/h4-6,9-10,15-16,18-21,31H,7-8,11-14,26-27H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)
• InChIKey: ZMMPRLVBJNQSKK-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	-0.35
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-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 18750517) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ZMMPRLVBJNQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O6/c1-15(2)13-20(25(35)36)30-22(32)18(11-7-8-12-26)28-23(33)19(14-17-9-5-4-6-10-17)29-24(34)21(27)16(3)31/h4-6,9-10,15-16,18-21,31H,7-8,11-14,26-27H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 507.63 g/mol, XLogP of -0.35, 16 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-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18750517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).