3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid

C23H29N3O4S2 — CID 57180339

IUPAC3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid
SMILESCCCC(S)C(=S)NC1(C(=O)NC(Cc2ccc(-c3ccoc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(32)26-23(9-3-4-10-23)22(29)25-18(21(27)28)12-15-6-7-17(24-13-15)16-8-11-30-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,29)(H,26,32)(H,27,28)
InChIKeyHALCOVUDNBYYED-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.78
Rot. Bonds10

About 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid

3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 57180339) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID57180339
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid
SMILESCCCC(S)C(=S)NC1(C(=O)NC(Cc2ccc(-c3ccoc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(32)26-23(9-3-4-10-23)22(29)25-18(21(27)28)12-15-6-7-17(24-13-15)16-8-11-30-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,29)(H,26,32)(H,27,28)
InChIKeyHALCOVUDNBYYED-UHFFFAOYSA-N
XLogP3.78
TPSA104.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid (CID 57180339) is 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid is CCCC(S)C(=S)NC1(C(=O)NC(Cc2ccc(-c3ccoc3)nc2)C(=O)O)CCCC1.
What is the InChIKey of 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is HALCOVUDNBYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(32)26-23(9-3-4-10-23)22(29)25-18(21(27)28)12-15-6-7-17(24-13-15)16-8-11-30-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,29)(H,26,32)(H,27,28).
What are the key properties of 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid?
3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 475.64 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 57180339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).