2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid

C40H68N2O8S2 — CID 91162963

IUPAC2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid
SMILESO=C(O)C(CCCCCCCCCCCCCCn1c(O)ccc1O)SSC(CCCCCCCCCCCCCCn1c(O)ccc1O)C(=O)O
InChIInChI=1S/C40H68N2O8S2/c43-35-27-28-36(44)41(35)31-23-19-15-11-7-3-1-5-9-13-17-21-25-33(39(47)48)51-52-34(40(49)50)26-22-18-14-10-6-2-4-8-12-16-20-24-32-42-37(45)29-30-38(42)46/h27-30,33-34,43-46H,1-26,31-32H2,(H,47,48)(H,49,50)
InChIKeyRXYSRUMNKXVZIM-UHFFFAOYSA-N
MW769.12 g/mol
LogP11.24
Rot. Bonds35

About 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid

2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid (PubChem CID 91162963) has the molecular formula C40H68N2O8S2 and a molecular weight of 769.12 g/mol. Its IUPAC name is 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid
PubChem CID91162963
Molecular FormulaC40H68N2O8S2
Molecular Weight769.12 g/mol
Exact Mass768.44
IUPAC Name2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid
SMILESO=C(O)C(CCCCCCCCCCCCCCn1c(O)ccc1O)SSC(CCCCCCCCCCCCCCn1c(O)ccc1O)C(=O)O
InChIInChI=1S/C40H68N2O8S2/c43-35-27-28-36(44)41(35)31-23-19-15-11-7-3-1-5-9-13-17-21-25-33(39(47)48)51-52-34(40(49)50)26-22-18-14-10-6-2-4-8-12-16-20-24-32-42-37(45)29-30-38(42)46/h27-30,33-34,43-46H,1-26,31-32H2,(H,47,48)(H,49,50)
InChIKeyRXYSRUMNKXVZIM-UHFFFAOYSA-N
XLogP11.24
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.12
LogP ≤ 511.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid?
The IUPAC name of 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid (CID 91162963) is 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid.
What is the SMILES notation for 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid?
The canonical SMILES for 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid is O=C(O)C(CCCCCCCCCCCCCCn1c(O)ccc1O)SSC(CCCCCCCCCCCCCCn1c(O)ccc1O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid?
The InChIKey is RXYSRUMNKXVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N2O8S2/c43-35-27-28-36(44)41(35)31-23-19-15-11-7-3-1-5-9-13-17-21-25-33(39(47)48)51-52-34(40(49)50)26-22-18-14-10-6-2-4-8-12-16-20-24-32-42-37(45)29-30-38(42)46/h27-30,33-34,43-46H,1-26,31-32H2,(H,47,48)(H,49,50).
What are the key properties of 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid?
2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid has a molecular weight of 769.12 g/mol, XLogP of 11.24, 35 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid is sourced from PubChem (CID 91162963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).