5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C15H27N5O6S2 — CID 18311985

About 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18311985) has the molecular formula C15H27N5O6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 18311985
• Molecular Formula: C15H27N5O6S2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.14
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C15H27N5O6S2/c1-28-5-4-8(16)13(23)20-10(7-27)14(24)18-6-12(22)19-9(15(25)26)2-3-11(17)21/h8-10,27H,2-7,16H2,1H3,(H2,17,21)(H,18,24)(H,19,22)(H,20,23)(H,25,26)
• InChIKey: NQMAOGRDRCWBFX-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
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-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18311985) is 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O.

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

The InChIKey is NQMAOGRDRCWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O6S2/c1-28-5-4-8(16)13(23)20-10(7-27)14(24)18-6-12(22)19-9(15(25)26)2-3-11(17)21/h8-10,27H,2-7,16H2,1H3,(H2,17,21)(H,18,24)(H,19,22)(H,20,23)(H,25,26).

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

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 437.54 g/mol, XLogP of -2.57, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18311985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).