6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C20H40N8O6S — CID 18310950

About 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18310950) has the molecular formula C20H40N8O6S and a molecular weight of 520.66 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18310950
• Molecular Formula: C20H40N8O6S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.28
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H40N8O6S/c1-35-10-7-12(22)16(30)26-13(6-4-9-25-20(23)24)17(31)28-15(11-29)18(32)27-14(19(33)34)5-2-3-8-21/h12-15,29H,2-11,21-22H2,1H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)(H4,23,24,25)
• InChIKey: UYFNWGRCUANBRP-UHFFFAOYSA-N
• XLogP: -3.22
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	9
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 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18310950) is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is UYFNWGRCUANBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O6S/c1-35-10-7-12(22)16(30)26-13(6-4-9-25-20(23)24)17(31)28-15(11-29)18(32)27-14(19(33)34)5-2-3-8-21/h12-15,29H,2-11,21-22H2,1H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)(H4,23,24,25).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 520.66 g/mol, XLogP of -3.22, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18310950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).