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

C26H42N8O8 — CID 19950520

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

6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 19950520) has the molecular formula C26H42N8O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 19950520
• Molecular Formula: C26H42N8O8
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.31
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C26H42N8O8/c27-12-2-1-4-20(25(41)42)34-24(40)19(10-11-21(36)37)33-23(39)18(5-3-13-31-26(29)30)32-22(38)17(28)14-15-6-8-16(35)9-7-15/h6-9,17-20,35H,1-5,10-14,27-28H2,(H,32,38)(H,33,39)(H,34,40)(H,36,37)(H,41,42)(H4,29,30,31)
• InChIKey: XTADYHWWODFMQC-UHFFFAOYSA-N
• XLogP: -2.15
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 19950520) is 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCC(=O)O)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-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is XTADYHWWODFMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8O8/c27-12-2-1-4-20(25(41)42)34-24(40)19(10-11-21(36)37)33-23(39)18(5-3-13-31-26(29)30)32-22(38)17(28)14-15-6-8-16(35)9-7-15/h6-9,17-20,35H,1-5,10-14,27-28H2,(H,32,38)(H,33,39)(H,34,40)(H,36,37)(H,41,42)(H4,29,30,31).

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

6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 594.67 g/mol, XLogP of -2.15, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 19950520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).