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

C15H26N6O4S — CID 18221305

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

6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 18221305) has the molecular formula C15H26N6O4S and a molecular weight of 386.48 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 18221305
• Molecular Formula: C15H26N6O4S
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.17
• IUPAC Name: 6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C15H26N6O4S/c16-4-2-1-3-11(15(24)25)20-14(23)12(7-26)21-13(22)10(17)5-9-6-18-8-19-9/h6,8,10-12,26H,1-5,7,16-17H2,(H,18,19)(H,20,23)(H,21,22)(H,24,25)
• InChIKey: QSLKWWDKIXMWJV-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 176.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 18221305) is 6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is QSLKWWDKIXMWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O4S/c16-4-2-1-3-11(15(24)25)20-14(23)12(7-26)21-13(22)10(17)5-9-6-18-8-19-9/h6,8,10-12,26H,1-5,7,16-17H2,(H,18,19)(H,20,23)(H,21,22)(H,24,25).

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

6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 386.48 g/mol, XLogP of -1.61, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18221305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).