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

C20H34N8O6S — CID 18257901

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

5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 18257901) has the molecular formula C20H34N8O6S and a molecular weight of 514.61 g/mol. Its IUPAC name is 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18257901
• Molecular Formula: C20H34N8O6S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.23
• IUPAC Name: 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H34N8O6S/c21-6-2-1-3-13(18(31)27-14(20(33)34)4-5-16(23)29)26-19(32)15(7-11-8-24-10-25-11)28-17(30)12(22)9-35/h8,10,12-15,35H,1-7,9,21-22H2,(H2,23,29)(H,24,25)(H,26,32)(H,27,31)(H,28,30)(H,33,34)
• InChIKey: JTYMMGWEKGXDPG-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 248.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	-2.86
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 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 18257901) is 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is JTYMMGWEKGXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O6S/c21-6-2-1-3-13(18(31)27-14(20(33)34)4-5-16(23)29)26-19(32)15(7-11-8-24-10-25-11)28-17(30)12(22)9-35/h8,10,12-15,35H,1-7,9,21-22H2,(H2,23,29)(H,24,25)(H,26,32)(H,27,31)(H,28,30)(H,33,34).

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

5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 514.61 g/mol, XLogP of -2.86, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18257901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).