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

C30H37N5O5S — CID 69181066

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

(2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (PubChem CID 69181066) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
• PubChem CID: 69181066
• Molecular Formula: C30H37N5O5S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.25
• IUPAC Name: (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(C#N)c1)[C@H](C(=O)NC)C(C)C
• InChI: InChI=1S/C30H37N5O5S/c1-7-8-13-27(36)35(28(19(2)3)30(37)32-6)18-22-14-15-24(23(16-22)17-31)25-11-9-10-12-26(25)41(38,39)34-29-20(4)21(5)40-33-29/h9-12,14-16,19,28H,7-8,13,18H2,1-6H3,(H,32,37)(H,33,34)/t28-/m0/s1
• InChIKey: QGRSHLNGMBVIMU-NDEPHWFRSA-N
• XLogP: 4.92
• TPSA: 145.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (CID 69181066) is (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(C#N)c1)[C@H](C(=O)NC)C(C)C.

What is the InChIKey of (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The InChIKey is QGRSHLNGMBVIMU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-7-8-13-27(36)35(28(19(2)3)30(37)32-6)18-22-14-15-24(23(16-22)17-31)25-11-9-10-12-26(25)41(38,39)34-29-20(4)21(5)40-33-29/h9-12,14-16,19,28H,7-8,13,18H2,1-6H3,(H,32,37)(H,33,34)/t28-/m0/s1.

What are the key properties of (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

(2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide has a molecular weight of 579.72 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 69181066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).