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

C15H31N7O5 — CID 18222586

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

2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18222586) has the molecular formula C15H31N7O5 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18222586
• Molecular Formula: C15H31N7O5
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.24
• IUPAC Name: 2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C15H31N7O5/c16-6-2-1-4-9(17)12(24)22-11(8-23)13(25)21-10(14(26)27)5-3-7-20-15(18)19/h9-11,23H,1-8,16-17H2,(H,21,25)(H,22,24)(H,26,27)(H4,18,19,20)
• InChIKey: WQDKIVRHTQYJSN-UHFFFAOYSA-N
• XLogP: -3.46
• TPSA: 232.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	-3.46
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 2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18222586) is 2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is WQDKIVRHTQYJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N7O5/c16-6-2-1-4-9(17)12(24)22-11(8-23)13(25)21-10(14(26)27)5-3-7-20-15(18)19/h9-11,23H,1-8,16-17H2,(H,21,25)(H,22,24)(H,26,27)(H4,18,19,20).

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

2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 389.46 g/mol, XLogP of -3.46, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18222586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).