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

C30H48N2O8S2 — CID 54076955

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

11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid (PubChem CID 54076955) has the molecular formula C30H48N2O8S2 and a molecular weight of 628.85 g/mol. Its IUPAC name is 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid.

Molecular Properties

• Compound Name: 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid
• PubChem CID: 54076955
• Molecular Formula: C30H48N2O8S2
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.29
• IUPAC Name: 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid
• SMILES: O=C(O)CCCCCCCCCC(SSC(CCCCCCCCCC(=O)O)n1c(O)ccc1O)n1c(O)ccc1O
• InChI: InChI=1S/C30H48N2O8S2/c33-23-19-20-24(34)31(23)27(15-11-7-3-1-5-9-13-17-29(37)38)41-42-28(32-25(35)21-22-26(32)36)16-12-8-4-2-6-10-14-18-30(39)40/h19-22,27-28,33-36H,1-18H2,(H,37,38)(H,39,40)
• InChIKey: MKJMZKJJLWEAFZ-UHFFFAOYSA-N
• XLogP: 8.38
• 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	8.38
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 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid?

The IUPAC name of 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid (CID 54076955) is 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid.

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

The canonical SMILES for 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid is O=C(O)CCCCCCCCCC(SSC(CCCCCCCCCC(=O)O)n1c(O)ccc1O)n1c(O)ccc1O.

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

The InChIKey is MKJMZKJJLWEAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O8S2/c33-23-19-20-24(34)31(23)27(15-11-7-3-1-5-9-13-17-29(37)38)41-42-28(32-25(35)21-22-26(32)36)16-12-8-4-2-6-10-14-18-30(39)40/h19-22,27-28,33-36H,1-18H2,(H,37,38)(H,39,40).

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

11-[[10-carboxy-1-(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 8.38, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[10-carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid is sourced from PubChem (CID 54076955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).