6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

C17H32N6O6S — CID 18485787

About 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18485787) has the molecular formula C17H32N6O6S and a molecular weight of 448.55 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 18485787
• Molecular Formula: C17H32N6O6S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.21
• IUPAC Name: 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C17H32N6O6S/c1-30-7-5-10(15(26)23-11(17(28)29)4-2-3-6-18)22-16(27)12(8-13(20)24)21-14(25)9-19/h10-12H,2-9,18-19H2,1H3,(H2,20,24)(H,21,25)(H,22,27)(H,23,26)(H,28,29)
• InChIKey: YTCONUULRRYSCF-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18485787) is 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The InChIKey is YTCONUULRRYSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O6S/c1-30-7-5-10(15(26)23-11(17(28)29)4-2-3-6-18)22-16(27)12(8-13(20)24)21-14(25)9-19/h10-12H,2-9,18-19H2,1H3,(H2,20,24)(H,21,25)(H,22,27)(H,23,26)(H,28,29).

What are the key properties of 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 448.55 g/mol, XLogP of -2.76, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18485787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).