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

C19H31N7O7S — CID 18257746

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

6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 18257746) has the molecular formula C19H31N7O7S and a molecular weight of 501.57 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 18257746
• Molecular Formula: C19H31N7O7S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.20
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C19H31N7O7S/c20-4-2-1-3-12(19(32)33)24-18(31)14(6-15(27)28)26-17(30)13(5-10-7-22-9-23-10)25-16(29)11(21)8-34/h7,9,11-14,34H,1-6,8,20-21H2,(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)
• InChIKey: SVSKKRRQJYJQOL-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 242.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	-2.65
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-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 18257746) is 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is SVSKKRRQJYJQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O7S/c20-4-2-1-3-12(19(32)33)24-18(31)14(6-15(27)28)26-17(30)13(5-10-7-22-9-23-10)25-16(29)11(21)8-34/h7,9,11-14,34H,1-6,8,20-21H2,(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33).

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

6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 501.57 g/mol, XLogP of -2.65, 16 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-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18257746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).