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

C16H28N6O7S — CID 18235053

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

5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18235053) has the molecular formula C16H28N6O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18235053
• Molecular Formula: C16H28N6O7S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.17
• IUPAC Name: 5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C16H28N6O7S/c1-7(17)13(25)20-8(2-4-11(18)23)14(26)22-10(6-30)15(27)21-9(16(28)29)3-5-12(19)24/h7-10,30H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29)
• InChIKey: YZVLWJOHIGRFQD-UHFFFAOYSA-N
• XLogP: -3.67
• TPSA: 236.80 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	448.50
LogP ≤ 5	-3.67
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-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18235053) is 5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is YZVLWJOHIGRFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O7S/c1-7(17)13(25)20-8(2-4-11(18)23)14(26)22-10(6-30)15(27)21-9(16(28)29)3-5-12(19)24/h7-10,30H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29).

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

5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 448.50 g/mol, XLogP of -3.67, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18235053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).