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

C25H41N5O7 — CID 19941486

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 19941486) has the molecular formula C25H41N5O7 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 19941486
• Molecular Formula: C25H41N5O7
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.30
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C25H41N5O7/c1-14(2)12-20(25(36)37)30-22(33)18(6-4-5-11-26)28-23(34)19(29-24(35)21(27)15(3)31)13-16-7-9-17(32)10-8-16/h7-10,14-15,18-21,31-32H,4-6,11-13,26-27H2,1-3H3,(H,28,34)(H,29,35)(H,30,33)(H,36,37)
• InChIKey: QIXSJRHJRFMALI-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 19941486) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is QIXSJRHJRFMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O7/c1-14(2)12-20(25(36)37)30-22(33)18(6-4-5-11-26)28-23(34)19(29-24(35)21(27)15(3)31)13-16-7-9-17(32)10-8-16/h7-10,14-15,18-21,31-32H,4-6,11-13,26-27H2,1-3H3,(H,28,34)(H,29,35)(H,30,33)(H,36,37).

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

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 523.63 g/mol, XLogP of -0.64, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19941486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).