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

C17H31N5O6S2 — CID 18502326

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18502326) has the molecular formula C17H31N5O6S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18502326
• Molecular Formula: C17H31N5O6S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.17
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H31N5O6S2/c1-3-8(2)13(19)16(26)21-10(6-29)15(25)20-9(4-5-12(18)23)14(24)22-11(7-30)17(27)28/h8-11,13,29-30H,3-7,19H2,1-2H3,(H2,18,23)(H,20,25)(H,21,26)(H,22,24)(H,27,28)
• InChIKey: SIWYCYRCZSUIQK-UHFFFAOYSA-N
• XLogP: -1.98
• TPSA: 193.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	-1.98
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-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 18502326) is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is SIWYCYRCZSUIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S2/c1-3-8(2)13(19)16(26)21-10(6-29)15(25)20-9(4-5-12(18)23)14(24)22-11(7-30)17(27)28/h8-11,13,29-30H,3-7,19H2,1-2H3,(H2,18,23)(H,20,25)(H,21,26)(H,22,24)(H,27,28).

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 465.60 g/mol, XLogP of -1.98, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18502326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).