3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid

C26H37N5O4S — CID 20600207

IUPAC3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
SMILESCc1ccc(OCCCC(=O)NC(C)(C)C(C)(C)c2nnc3c(SCCC(=O)O)c(C)[nH]n23)c(C)c1
InChIInChI=1S/C26H37N5O4S/c1-16-10-11-19(17(2)15-16)35-13-8-9-20(32)27-26(6,7)25(4,5)24-29-28-23-22(18(3)30-31(23)24)36-14-12-21(33)34/h10-11,15,30H,8-9,12-14H2,1-7H3,(H,27,32)(H,33,34)
InChIKeyUKVMUTWKXAOFBY-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.58
Rot. Bonds12

About 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid

3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid (PubChem CID 20600207) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
PubChem CID20600207
Molecular FormulaC26H37N5O4S
Molecular Weight515.68 g/mol
Exact Mass515.26
IUPAC Name3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
SMILESCc1ccc(OCCCC(=O)NC(C)(C)C(C)(C)c2nnc3c(SCCC(=O)O)c(C)[nH]n23)c(C)c1
InChIInChI=1S/C26H37N5O4S/c1-16-10-11-19(17(2)15-16)35-13-8-9-20(32)27-26(6,7)25(4,5)24-29-28-23-22(18(3)30-31(23)24)36-14-12-21(33)34/h10-11,15,30H,8-9,12-14H2,1-7H3,(H,27,32)(H,33,34)
InChIKeyUKVMUTWKXAOFBY-UHFFFAOYSA-N
XLogP4.58
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
CID 20789821
5-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949715
3-(2,4-dimethylphenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64556599
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide
CID 54390352
N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 965412
4-amino-N-[5-[3-(2,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 39182914
N-[2-(2,4-dimethylphenoxy)ethyl]-2-phenylsulfanylacetamide
CID 26446526
3-(2,4-dimethylphenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 43546863
2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide
CID 91570246
3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 39639959

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid (CID 20600207) is 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid is Cc1ccc(OCCCC(=O)NC(C)(C)C(C)(C)c2nnc3c(SCCC(=O)O)c(C)[nH]n23)c(C)c1.
What is the InChIKey of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
The InChIKey is UKVMUTWKXAOFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-16-10-11-19(17(2)15-16)35-13-8-9-20(32)27-26(6,7)25(4,5)24-29-28-23-22(18(3)30-31(23)24)36-14-12-21(33)34/h10-11,15,30H,8-9,12-14H2,1-7H3,(H,27,32)(H,33,34).
What are the key properties of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid has a molecular weight of 515.68 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 20600207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).