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

C14H24N6O7S — CID 22653821

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

5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 22653821) has the molecular formula C14H24N6O7S and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 22653821
• Molecular Formula: C14H24N6O7S
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.14
• IUPAC Name: 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C14H24N6O7S/c15-6(3-10(17)22)12(24)20-8(5-28)13(25)18-4-11(23)19-7(14(26)27)1-2-9(16)21/h6-8,28H,1-5,15H2,(H2,16,21)(H2,17,22)(H,18,25)(H,19,23)(H,20,24)(H,26,27)
• InChIKey: ONLMQHDOPNAFSZ-UHFFFAOYSA-N
• XLogP: -4.45
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 22653821) is 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is ONLMQHDOPNAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O7S/c15-6(3-10(17)22)12(24)20-8(5-28)13(25)18-4-11(23)19-7(14(26)27)1-2-9(16)21/h6-8,28H,1-5,15H2,(H2,16,21)(H2,17,22)(H,18,25)(H,19,23)(H,20,24)(H,26,27).

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

5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 420.45 g/mol, XLogP of -4.45, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22653821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).