5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

C23H46N10O6 — CID 18306689

About 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18306689) has the molecular formula C23H46N10O6 and a molecular weight of 558.69 g/mol. Its IUPAC name is 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18306689
• Molecular Formula: C23H46N10O6
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.36
• IUPAC Name: 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C23H46N10O6/c24-11-3-1-6-14(26)19(35)31-15(7-2-4-12-25)20(36)32-16(8-5-13-30-23(28)29)21(37)33-17(22(38)39)9-10-18(27)34/h14-17H,1-13,24-26H2,(H2,27,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30)
• InChIKey: KEKCYFUAIYJTAP-UHFFFAOYSA-N
• XLogP: -3.57
• TPSA: 310.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	-3.57
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 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 18306689) is 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)O.

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

The InChIKey is KEKCYFUAIYJTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N10O6/c24-11-3-1-6-14(26)19(35)31-15(7-2-4-12-25)20(36)32-16(8-5-13-30-23(28)29)21(37)33-17(22(38)39)9-10-18(27)34/h14-17H,1-13,24-26H2,(H2,27,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30).

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

5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 558.69 g/mol, XLogP of -3.57, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18306689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).