6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C19H36N6O7S — CID 18481866

About 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18481866) has the molecular formula C19H36N6O7S and a molecular weight of 492.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18481866
• Molecular Formula: C19H36N6O7S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.24
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H36N6O7S/c1-33-9-7-12(23-16(28)11(21)5-6-15(22)27)17(29)25-14(10-26)18(30)24-13(19(31)32)4-2-3-8-20/h11-14,26H,2-10,20-21H2,1H3,(H2,22,27)(H,23,28)(H,24,30)(H,25,29)(H,31,32)
• InChIKey: HOOYNXZHQMHWSO-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18481866) is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is HOOYNXZHQMHWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O7S/c1-33-9-7-12(23-16(28)11(21)5-6-15(22)27)17(29)25-14(10-26)18(30)24-13(19(31)32)4-2-3-8-20/h11-14,26H,2-10,20-21H2,1H3,(H2,22,27)(H,23,28)(H,24,30)(H,25,29)(H,31,32).

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

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 492.60 g/mol, XLogP of -3.01, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18481866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).