2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

C19H34N6O7S — CID 22704952

About 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22704952) has the molecular formula C19H34N6O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22704952
• Molecular Formula: C19H34N6O7S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.22
• IUPAC Name: 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H34N6O7S/c1-9(2)7-10(20)16(28)23-11(3-5-14(21)26)17(29)24-12(4-6-15(22)27)18(30)25-13(8-33)19(31)32/h9-13,33H,3-8,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,31,32)
• InChIKey: BTLRBSJYKAYTRX-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	-2.64
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 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 22704952) is 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is BTLRBSJYKAYTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O7S/c1-9(2)7-10(20)16(28)23-11(3-5-14(21)26)17(29)24-12(4-6-15(22)27)18(30)25-13(8-33)19(31)32/h9-13,33H,3-8,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,31,32).

What are the key properties of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 490.58 g/mol, XLogP of -2.64, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22704952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).