2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

C20H40N8O5S — CID 18302949

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 18302949) has the molecular formula C20H40N8O5S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
• PubChem CID: 18302949
• Molecular Formula: C20H40N8O5S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
• SMILES: CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C20H40N8O5S/c1-12(19(32)33)26-17(30)15(8-11-34-2)28-18(31)14(7-5-10-25-20(23)24)27-16(29)13(22)6-3-4-9-21/h12-15H,3-11,21-22H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H,32,33)(H4,23,24,25)
• InChIKey: HNYODSXTCGYSOV-UHFFFAOYSA-N
• XLogP: -2.19
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	8
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)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 18302949) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The InChIKey is HNYODSXTCGYSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O5S/c1-12(19(32)33)26-17(30)15(8-11-34-2)28-18(31)14(7-5-10-25-20(23)24)27-16(29)13(22)6-3-4-9-21/h12-15H,3-11,21-22H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H,32,33)(H4,23,24,25).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 504.66 g/mol, XLogP of -2.19, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18302949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).