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

C19H36N8O7 — CID 18302349

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

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 18302349) has the molecular formula C19H36N8O7 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 18302349
• Molecular Formula: C19H36N8O7
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.27
• IUPAC Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H36N8O7/c1-10(25-16(31)11(21)5-2-3-7-20)15(30)26-12(6-4-8-24-19(22)23)17(32)27-13(18(33)34)9-14(28)29/h10-13H,2-9,20-21H2,1H3,(H,25,31)(H,26,30)(H,27,32)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: HSKGUTUPFYSWGA-UHFFFAOYSA-N
• XLogP: -3.47
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	-3.47
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-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 18302349) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is CC(NC(=O)C(N)CCCCN)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)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The InChIKey is HSKGUTUPFYSWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O7/c1-10(25-16(31)11(21)5-2-3-7-20)15(30)26-12(6-4-8-24-19(22)23)17(32)27-13(18(33)34)9-14(28)29/h10-13H,2-9,20-21H2,1H3,(H,25,31)(H,26,30)(H,27,32)(H,28,29)(H,33,34)(H4,22,23,24).

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

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 488.55 g/mol, XLogP of -3.47, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18302349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).