2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid

C30H48N2O8S2 — CID 54199866

About 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid

2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid (PubChem CID 54199866) has the molecular formula C30H48N2O8S2 and a molecular weight of 628.85 g/mol. Its IUPAC name is 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid
• PubChem CID: 54199866
• Molecular Formula: C30H48N2O8S2
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.29
• IUPAC Name: 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid
• SMILES: O=C(O)C(CCCCCCCCCn1c(O)ccc1O)SSC(CCCCCCCCCn1c(O)ccc1O)C(=O)O
• InChI: InChI=1S/C30H48N2O8S2/c33-25-17-18-26(34)31(25)21-13-9-5-1-3-7-11-15-23(29(37)38)41-42-24(30(39)40)16-12-8-4-2-6-10-14-22-32-27(35)19-20-28(32)36/h17-20,23-24,33-36H,1-16,21-22H2,(H,37,38)(H,39,40)
• InChIKey: POLQRNJWVPJYKR-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 165.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid?

The IUPAC name of 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid (CID 54199866) is 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid.

What is the SMILES notation for 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid?

The canonical SMILES for 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid is O=C(O)C(CCCCCCCCCn1c(O)ccc1O)SSC(CCCCCCCCCn1c(O)ccc1O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid?

The InChIKey is POLQRNJWVPJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O8S2/c33-25-17-18-26(34)31(25)21-13-9-5-1-3-7-11-15-23(29(37)38)41-42-24(30(39)40)16-12-8-4-2-6-10-14-22-32-27(35)19-20-28(32)36/h17-20,23-24,33-36H,1-16,21-22H2,(H,37,38)(H,39,40).

What are the key properties of 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid?

2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid has a molecular weight of 628.85 g/mol, XLogP of 7.34, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid is sourced from PubChem (CID 54199866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).