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

C31H42N4O5S — CID 10281800

IUPAC2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C(=O)NCCC)C(C)C
InChIInChI=1S/C31H42N4O5S/c1-7-9-14-28(36)35(29(21(3)4)30(37)32-19-8-2)20-24-15-17-25(18-16-24)26-12-10-11-13-27(26)41(38,39)34-31-22(5)23(6)33-40-31/h10-13,15-18,21,29,34H,7-9,14,19-20H2,1-6H3,(H,32,37)
InChIKeyHNBDRKDJVQLBDY-UHFFFAOYSA-N
MW582.77 g/mol
LogP5.83
Rot. Bonds14

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

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide (PubChem CID 10281800) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide.

Molecular Properties

Compound Name2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
PubChem CID10281800
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC Name2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C(=O)NCCC)C(C)C
InChIInChI=1S/C31H42N4O5S/c1-7-9-14-28(36)35(29(21(3)4)30(37)32-19-8-2)20-24-15-17-25(18-16-24)26-12-10-11-13-27(26)41(38,39)34-31-22(5)23(6)33-40-31/h10-13,15-18,21,29,34H,7-9,14,19-20H2,1-6H3,(H,32,37)
InChIKeyHNBDRKDJVQLBDY-UHFFFAOYSA-N
XLogP5.83
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide
CID 59985258
(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-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747538
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
(2S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide
CID 69181795
N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
CID 59102500
2-[[3-chloro-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 18004810
N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide
CID 20747623
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylpentanamide
CID 18004817
2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 22574766
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-butylphenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10691438

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide?
The IUPAC name of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide (CID 10281800) is 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide.
What is the SMILES notation for 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide?
The canonical SMILES for 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C(=O)NCCC)C(C)C.
What is the InChIKey of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide?
The InChIKey is HNBDRKDJVQLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-7-9-14-28(36)35(29(21(3)4)30(37)32-19-8-2)20-24-15-17-25(18-16-24)26-12-10-11-13-27(26)41(38,39)34-31-22(5)23(6)33-40-31/h10-13,15-18,21,29,34H,7-9,14,19-20H2,1-6H3,(H,32,37).
What are the key properties of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide?
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide has a molecular weight of 582.77 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide is sourced from PubChem (CID 10281800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).