N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide

C28H36N4O5S — CID 20747623

IUPACN,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)cc1)C(C(=O)NC)C(C)C
InChIInChI=1S/C28H36N4O5S/c1-6-7-12-26(33)32(27(19(2)3)28(34)29-5)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)38(35,36)31-25-17-20(4)30-37-25/h8-11,13-17,19,27,31H,6-7,12,18H2,1-5H3,(H,29,34)
InChIKeyMCFKCABSJKAONF-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.74
Rot. Bonds12

About N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide

N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide (PubChem CID 20747623) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide.

Molecular Properties

Compound NameN,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide
PubChem CID20747623
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC NameN,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)cc1)C(C(=O)NC)C(C)C
InChIInChI=1S/C28H36N4O5S/c1-6-7-12-26(33)32(27(19(2)3)28(34)29-5)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)38(35,36)31-25-17-20(4)30-37-25/h8-11,13-17,19,27,31H,6-7,12,18H2,1-5H3,(H,29,34)
InChIKeyMCFKCABSJKAONF-UHFFFAOYSA-N
XLogP4.74
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 10119084
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747538
2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 22574766
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
CID 10281800
(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide
CID 59985258
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide
CID 69184295
2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 18004810
(2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 69181066
N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 59102489
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylpentanamide
CID 18004817
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 20598804

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide?
The IUPAC name of N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide (CID 20747623) is N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide.
What is the SMILES notation for N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide?
The canonical SMILES for N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)cc1)C(C(=O)NC)C(C)C.
What is the InChIKey of N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide?
The InChIKey is MCFKCABSJKAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-6-7-12-26(33)32(27(19(2)3)28(34)29-5)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)38(35,36)31-25-17-20(4)30-37-25/h8-11,13-17,19,27,31H,6-7,12,18H2,1-5H3,(H,29,34).
What are the key properties of N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide?
N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide has a molecular weight of 540.69 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide is sourced from PubChem (CID 20747623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).