(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide

C28H35FN4O5S — CID 20598804

IUPAC(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2S(=O)(=O)Nc2noc(C)c2C)cc1)[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C28H35FN4O5S/c1-7-8-25(34)33(26(17(2)3)28(35)30-6)16-20-9-11-21(12-10-20)23-15-22(29)13-14-24(23)39(36,37)32-27-18(4)19(5)38-31-27/h9-15,17,26H,7-8,16H2,1-6H3,(H,30,35)(H,31,32)/t26-/m0/s1
InChIKeyOTSGHVOKJGXTIW-SANMLTNESA-N
MW558.68 g/mol
LogP4.80
Rot. Bonds11

About (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide

(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide (PubChem CID 20598804) has the molecular formula C28H35FN4O5S and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
PubChem CID20598804
Molecular FormulaC28H35FN4O5S
Molecular Weight558.68 g/mol
Exact Mass558.23
IUPAC Name(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2S(=O)(=O)Nc2noc(C)c2C)cc1)[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C28H35FN4O5S/c1-7-8-25(34)33(26(17(2)3)28(35)30-6)16-20-9-11-21(12-10-20)23-15-22(29)13-14-24(23)39(36,37)32-27-18(4)19(5)38-31-27/h9-15,17,26H,7-8,16H2,1-6H3,(H,30,35)(H,31,32)/t26-/m0/s1
InChIKeyOTSGHVOKJGXTIW-SANMLTNESA-N
XLogP4.80
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide
CID 59102487
2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 10119084
(2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 69181066
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747538
N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide
CID 20747623
N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 174426476
N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclobutanecarboxamide
CID 174425531
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
CID 10281800
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylpentanamide
CID 18004817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide (CID 20598804) is (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide is CCCC(=O)N(Cc1ccc(-c2cc(F)ccc2S(=O)(=O)Nc2noc(C)c2C)cc1)[C@H](C(=O)NC)C(C)C.
What is the InChIKey of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The InChIKey is OTSGHVOKJGXTIW-SANMLTNESA-N. The full InChI is InChI=1S/C28H35FN4O5S/c1-7-8-25(34)33(26(17(2)3)28(35)30-6)16-20-9-11-21(12-10-20)23-15-22(29)13-14-24(23)39(36,37)32-27-18(4)19(5)38-31-27/h9-15,17,26H,7-8,16H2,1-6H3,(H,30,35)(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide has a molecular weight of 558.68 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 20598804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).