6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C19H33N7O6S — CID 18494559

About 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18494559) has the molecular formula C19H33N7O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18494559
• Molecular Formula: C19H33N7O6S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.22
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H33N7O6S/c1-10(27)15(18(30)24-13(19(31)32)4-2-3-5-20)26-17(29)14(8-33)25-16(28)12(21)6-11-7-22-9-23-11/h7,9-10,12-15,27,33H,2-6,8,20-21H2,1H3,(H,22,23)(H,24,30)(H,25,28)(H,26,29)(H,31,32)
• InChIKey: PPFGXEMGKWCRPB-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 225.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	-2.74
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18494559) is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is PPFGXEMGKWCRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O6S/c1-10(27)15(18(30)24-13(19(31)32)4-2-3-5-20)26-17(29)14(8-33)25-16(28)12(21)6-11-7-22-9-23-11/h7,9-10,12-15,27,33H,2-6,8,20-21H2,1H3,(H,22,23)(H,24,30)(H,25,28)(H,26,29)(H,31,32).

What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 487.58 g/mol, XLogP of -2.74, 15 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-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18494559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).