2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

C19H36N8O8 — CID 18308269

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 18308269) has the molecular formula C19H36N8O8 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 18308269
• Molecular Formula: C19H36N8O8
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H36N8O8/c20-6-2-1-4-10(21)15(31)27-13(9-28)17(33)25-11(5-3-7-24-19(22)23)16(32)26-12(18(34)35)8-14(29)30/h10-13,28H,1-9,20-21H2,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,22,23,24)
• InChIKey: JXXTWRGWGQSOKH-UHFFFAOYSA-N
• XLogP: -4.50
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	-4.50
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 18308269) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is JXXTWRGWGQSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O8/c20-6-2-1-4-10(21)15(31)27-13(9-28)17(33)25-11(5-3-7-24-19(22)23)16(32)26-12(18(34)35)8-14(29)30/h10-13,28H,1-9,20-21H2,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,22,23,24).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 504.55 g/mol, XLogP of -4.50, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18308269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).