2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid

C36H40N2O6S2 — CID 46188020

IUPAC2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(CCOc2ccc(CC(SSC(Cc3ccc(OCCc4ccc(CC)cn4)cc3)C(=O)O)C(=O)O)cc2)nc1
InChIInChI=1S/C36H40N2O6S2/c1-3-25-5-11-29(37-23-25)17-19-43-31-13-7-27(8-14-31)21-33(35(39)40)45-46-34(36(41)42)22-28-9-15-32(16-10-28)44-20-18-30-12-6-26(4-2)24-38-30/h5-16,23-24,33-34H,3-4,17-22H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyNFIBWZBYFXKDCT-UHFFFAOYSA-N
MW660.86 g/mol
LogP6.92
Rot. Bonds19

About 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid

2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid (PubChem CID 46188020) has the molecular formula C36H40N2O6S2 and a molecular weight of 660.86 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
PubChem CID46188020
Molecular FormulaC36H40N2O6S2
Molecular Weight660.86 g/mol
Exact Mass660.23
IUPAC Name2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(CCOc2ccc(CC(SSC(Cc3ccc(OCCc4ccc(CC)cn4)cc3)C(=O)O)C(=O)O)cc2)nc1
InChIInChI=1S/C36H40N2O6S2/c1-3-25-5-11-29(37-23-25)17-19-43-31-13-7-27(8-14-31)21-33(35(39)40)45-46-34(36(41)42)22-28-9-15-32(16-10-28)44-20-18-30-12-6-26(4-2)24-38-30/h5-16,23-24,33-34H,3-4,17-22H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyNFIBWZBYFXKDCT-UHFFFAOYSA-N
XLogP6.92
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid (CID 46188020) is 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid is CCc1ccc(CCOc2ccc(CC(SSC(Cc3ccc(OCCc4ccc(CC)cn4)cc3)C(=O)O)C(=O)O)cc2)nc1.
What is the InChIKey of 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The InChIKey is NFIBWZBYFXKDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6S2/c1-3-25-5-11-29(37-23-25)17-19-43-31-13-7-27(8-14-31)21-33(35(39)40)45-46-34(36(41)42)22-28-9-15-32(16-10-28)44-20-18-30-12-6-26(4-2)24-38-30/h5-16,23-24,33-34H,3-4,17-22H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid has a molecular weight of 660.86 g/mol, XLogP of 6.92, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]ethyl]disulfanyl]-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 46188020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).