2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid

C20H31N3O8S2 — CID 57009433

About 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid

2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid (PubChem CID 57009433) has the molecular formula C20H31N3O8S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid
• PubChem CID: 57009433
• Molecular Formula: C20H31N3O8S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.16
• IUPAC Name: 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid
• SMILES: CC(=O)NC(CSC(CCCCCn1c(O)ccc1O)SCC(NC(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H31N3O8S2/c1-12(24)21-14(19(28)29)10-32-18(33-11-15(20(30)31)22-13(2)25)6-4-3-5-9-23-16(26)7-8-17(23)27/h7-8,14-15,18,26-27H,3-6,9-11H2,1-2H3,(H,21,24)(H,22,25)(H,28,29)(H,30,31)
• InChIKey: YQEDFNYCYGUYKO-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 178.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid?

The IUPAC name of 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid (CID 57009433) is 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid?

The canonical SMILES for 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid is CC(=O)NC(CSC(CCCCCn1c(O)ccc1O)SCC(NC(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid?

The InChIKey is YQEDFNYCYGUYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O8S2/c1-12(24)21-14(19(28)29)10-32-18(33-11-15(20(30)31)22-13(2)25)6-4-3-5-9-23-16(26)7-8-17(23)27/h7-8,14-15,18,26-27H,3-6,9-11H2,1-2H3,(H,21,24)(H,22,25)(H,28,29)(H,30,31).

What are the key properties of 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid?

2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid has a molecular weight of 505.62 g/mol, XLogP of 1.43, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid is sourced from PubChem (CID 57009433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).