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

C28H35FN4O5S — CID 20598803

IUPAC(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1F)[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C28H35FN4O5S/c1-7-10-25(34)33(26(17(2)3)28(35)30-6)16-21-14-13-20(15-23(21)29)22-11-8-9-12-24(22)39(36,37)32-27-18(4)19(5)38-31-27/h8-9,11-15,17,26H,7,10,16H2,1-6H3,(H,30,35)(H,31,32)/t26-/m0/s1
InChIKeyNRUHXPADUBDALZ-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]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide

(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide (PubChem CID 20598803) 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]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide
PubChem CID20598803
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]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1F)[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C28H35FN4O5S/c1-7-10-25(34)33(26(17(2)3)28(35)30-6)16-21-14-13-20(15-23(21)29)22-11-8-9-12-24(22)39(36,37)32-27-18(4)19(5)38-31-27/h8-9,11-15,17,26H,7,10,16H2,1-6H3,(H,30,35)(H,31,32)/t26-/m0/s1
InChIKeyNRUHXPADUBDALZ-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

(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
CID 24757856
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 11467303
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 9893329
2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
CID 90891935
2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
CID 91494914
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 16742568
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 20598804
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747529
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 20747539
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-fluorobenzenesulfonamide
CID 22574781
(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
CID 24756552
(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide
CID 24756554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide (CID 20598803) is (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]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]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1F)[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]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide?
The InChIKey is NRUHXPADUBDALZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H35FN4O5S/c1-7-10-25(34)33(26(17(2)3)28(35)30-6)16-21-14-13-20(15-23(21)29)22-11-8-9-12-24(22)39(36,37)32-27-18(4)19(5)38-31-27/h8-9,11-15,17,26H,7,10,16H2,1-6H3,(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]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide?
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]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]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 20598803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).