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

C20H37N5O6S — CID 18295090

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

5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18295090) has the molecular formula C20H37N5O6S and a molecular weight of 475.61 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18295090
• Molecular Formula: C20H37N5O6S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.25
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)O)C(C)CC
• InChI: InChI=1S/C20H37N5O6S/c1-5-10(3)15(22)18(28)25-16(11(4)6-2)19(29)24-13(9-32)17(27)23-12(20(30)31)7-8-14(21)26/h10-13,15-16,32H,5-9,22H2,1-4H3,(H2,21,26)(H,23,27)(H,24,29)(H,25,28)(H,30,31)
• InChIKey: ASJLTPPTBRRLLL-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18295090) is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is ASJLTPPTBRRLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O6S/c1-5-10(3)15(22)18(28)25-16(11(4)6-2)19(29)24-13(9-32)17(27)23-12(20(30)31)7-8-14(21)26/h10-13,15-16,32H,5-9,22H2,1-4H3,(H2,21,26)(H,23,27)(H,24,29)(H,25,28)(H,30,31).

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

5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 475.61 g/mol, XLogP of -0.86, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18295090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).