5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C18H33N7O7S — CID 22653901

About 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 22653901) has the molecular formula C18H33N7O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22653901
• Molecular Formula: C18H33N7O7S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.22
• IUPAC Name: 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C18H33N7O7S/c19-6-2-1-3-10(16(29)24-11(18(31)32)4-5-13(21)26)23-17(30)12(8-33)25-15(28)9(20)7-14(22)27/h9-12,33H,1-8,19-20H2,(H2,21,26)(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32)
• InChIKey: YJHUKZBKTVVQCK-UHFFFAOYSA-N
• XLogP: -3.95
• TPSA: 262.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	-3.95
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 22653901) is 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YJHUKZBKTVVQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7S/c19-6-2-1-3-10(16(29)24-11(18(31)32)4-5-13(21)26)23-17(30)12(8-33)25-15(28)9(20)7-14(22)27/h9-12,33H,1-8,19-20H2,(H2,21,26)(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32).

What are the key properties of 5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 491.57 g/mol, XLogP of -3.95, 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-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22653901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).