5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

C23H28N8O4 — CID 68897344

IUPAC5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2ccccc12)C(=O)NCc1nnc(C(N)=O)o1
InChIInChI=1S/C23H28N8O4/c1-23(2,3)18(21(34)26-13-16-28-29-22(35-16)19(25)32)27-20(33)17-14-9-5-6-10-15(14)31(30-17)12-8-4-7-11-24/h5-6,9-10,18H,4,7-8,12-13H2,1-3H3,(H2,25,32)(H,26,34)(H,27,33)/t18-/m1/s1
InChIKeyGFTZGTXXEVIIOJ-GOSISDBHSA-N
MW480.53 g/mol
LogP1.67
Rot. Bonds10

About 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 68897344) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID68897344
Molecular FormulaC23H28N8O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2ccccc12)C(=O)NCc1nnc(C(N)=O)o1
InChIInChI=1S/C23H28N8O4/c1-23(2,3)18(21(34)26-13-16-28-29-22(35-16)19(25)32)27-20(33)17-14-9-5-6-10-15(14)31(30-17)12-8-4-7-11-24/h5-6,9-10,18H,4,7-8,12-13H2,1-3H3,(H2,25,32)(H,26,34)(H,27,33)/t18-/m1/s1
InChIKeyGFTZGTXXEVIIOJ-GOSISDBHSA-N
XLogP1.67
TPSA181.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 68895178
5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 143855504
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-trimethylsilylpropyl)indazole-3-carboxamide
CID 172871875
1-(4-cyanobutyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68895704
N-[1-(5-amino-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]-1-(3-cyanopropyl)indazole-3-carboxamide
CID 143855615
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide
CID 169175694
5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 58124540
1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68893689
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-hydroxypentyl)indazole-3-carboxamide
CID 132988664
1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969741
4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
CID 165361556

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (CID 68897344) is 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2ccccc12)C(=O)NCc1nnc(C(N)=O)o1.
What is the InChIKey of 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is GFTZGTXXEVIIOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N8O4/c1-23(2,3)18(21(34)26-13-16-28-29-22(35-16)19(25)32)27-20(33)17-14-9-5-6-10-15(14)31(30-17)12-8-4-7-11-24/h5-6,9-10,18H,4,7-8,12-13H2,1-3H3,(H2,25,32)(H,26,34)(H,27,33)/t18-/m1/s1.
What are the key properties of 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 68897344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).