6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

C21H35N7O5 — CID 18231874

About 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 18231874) has the molecular formula C21H35N7O5 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 18231874
• Molecular Formula: C21H35N7O5
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.27
• IUPAC Name: 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C21H35N7O5/c22-10-2-1-4-17(20(32)33)28-19(31)16(5-3-11-26-21(24)25)27-18(30)15(23)12-13-6-8-14(29)9-7-13/h6-9,15-17,29H,1-5,10-12,22-23H2,(H,27,30)(H,28,31)(H,32,33)(H4,24,25,26)
• InChIKey: GFZQWWDXJVGEMW-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 232.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 18231874) is 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The InChIKey is GFZQWWDXJVGEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O5/c22-10-2-1-4-17(20(32)33)28-19(31)16(5-3-11-26-21(24)25)27-18(30)15(23)12-13-6-8-14(29)9-7-13/h6-9,15-17,29H,1-5,10-12,22-23H2,(H,27,30)(H,28,31)(H,32,33)(H4,24,25,26).

What are the key properties of 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 465.56 g/mol, XLogP of -1.50, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18231874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).