2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid

C18H36N8O6 — CID 22650310

About 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 22650310) has the molecular formula C18H36N8O6 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 22650310
• Molecular Formula: C18H36N8O6
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.28
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H36N8O6/c1-10(17(31)32)24-15(29)12(6-2-3-7-19)25-16(30)13(9-27)26-14(28)11(20)5-4-8-23-18(21)22/h10-13,27H,2-9,19-20H2,1H3,(H,24,29)(H,25,30)(H,26,28)(H,31,32)(H4,21,22,23)
• InChIKey: HOQNRVKAWGYMKF-UHFFFAOYSA-N
• XLogP: -3.95
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid (CID 22650310) is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is HOQNRVKAWGYMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N8O6/c1-10(17(31)32)24-15(29)12(6-2-3-7-19)25-16(30)13(9-27)26-14(28)11(20)5-4-8-23-18(21)22/h10-13,27H,2-9,19-20H2,1H3,(H,24,29)(H,25,30)(H,26,28)(H,31,32)(H4,21,22,23).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid?

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 460.54 g/mol, XLogP of -3.95, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 22650310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).