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

C24H31N3O5S — CID 23438963

IUPAC3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid
SMILESCCCCC(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccco3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C24H31N3O5S/c1-2-3-8-20(33)21(28)27-24(11-4-5-12-24)23(31)26-18(22(29)30)14-16-9-10-17(25-15-16)19-7-6-13-32-19/h6-7,9-10,13,15,18,20,33H,2-5,8,11-12,14H2,1H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyIRXJWERKOSEGBE-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.37
Rot. Bonds11

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

3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 23438963) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID23438963
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid
SMILESCCCCC(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccco3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C24H31N3O5S/c1-2-3-8-20(33)21(28)27-24(11-4-5-12-24)23(31)26-18(22(29)30)14-16-9-10-17(25-15-16)19-7-6-13-32-19/h6-7,9-10,13,15,18,20,33H,2-5,8,11-12,14H2,1H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyIRXJWERKOSEGBE-UHFFFAOYSA-N
XLogP3.37
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902878
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid
CID 57180339
2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
CID 23438979
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid
CID 23438976
3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid
CID 22997566
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 10278439
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 22997568
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409

Frequently Asked Questions

What is the IUPAC name of 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid (CID 23438963) is 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid is CCCCC(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccco3)nc2)C(=O)O)CCCC1.
What is the InChIKey of 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is IRXJWERKOSEGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-3-8-20(33)21(28)27-24(11-4-5-12-24)23(31)26-18(22(29)30)14-16-9-10-17(25-15-16)19-7-6-13-32-19/h6-7,9-10,13,15,18,20,33H,2-5,8,11-12,14H2,1H3,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid?
3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 473.60 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 23438963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).