2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid

C24H31N3O4S2 — CID 23438979

IUPAC2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESCCC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C24H31N3O4S2/c1-3-15(2)20(32)21(28)27-24(9-4-5-10-24)23(31)26-19(22(29)30)12-16-6-7-18(25-13-16)17-8-11-33-14-17/h6-8,11,13-15,19-20,32H,3-5,9-10,12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyCXSZAKPXNHVXHZ-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.70
Rot. Bonds10

About 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid

2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (PubChem CID 23438979) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
PubChem CID23438979
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC Name2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
SMILESCCC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C24H31N3O4S2/c1-3-15(2)20(32)21(28)27-24(9-4-5-10-24)23(31)26-19(22(29)30)12-16-6-7-18(25-13-16)17-8-11-33-14-17/h6-8,11,13-15,19-20,32H,3-5,9-10,12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyCXSZAKPXNHVXHZ-UHFFFAOYSA-N
XLogP3.70
TPSA108.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)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
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450
2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid
CID 22997532
3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid
CID 23438963
3-[6-(furan-3-yl)-3-pyridinyl]-2-[[1-(2-sulfanylpentanethioylamino)cyclopentanecarbonyl]amino]propanoic acid
CID 57180339
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
(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
[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 10650023

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid (CID 23438979) is 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is CCC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
The InChIKey is CXSZAKPXNHVXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-3-15(2)20(32)21(28)27-24(9-4-5-10-24)23(31)26-19(22(29)30)12-16-6-7-18(25-13-16)17-8-11-33-14-17/h6-8,11,13-15,19-20,32H,3-5,9-10,12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid?
2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid has a molecular weight of 489.66 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 23438979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).