(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide

C31H39FN4O5S — CID 24756554

About (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide

(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide (PubChem CID 24756554) has the molecular formula C31H39FN4O5S and a molecular weight of 598.74 g/mol. Its IUPAC name is (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide
• PubChem CID: 24756554
• Molecular Formula: C31H39FN4O5S
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.26
• IUPAC Name: (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide
• SMILES: CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NC1CCCC1)C(C)C
• InChI: InChI=1S/C31H39FN4O5S/c1-5-10-27(37)36(29(20(2)3)31(38)33-24-11-6-7-12-24)19-22-15-17-23(18-16-22)25-13-8-9-14-26(25)42(39,40)35-30-28(32)21(4)41-34-30/h8-9,13-18,20,24,29H,5-7,10-12,19H2,1-4H3,(H,33,38)(H,34,35)/t29-/m0/s1
• InChIKey: GKCCVEZDWVCNQE-LJAQVGFWSA-N
• XLogP: 5.80
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide?

The IUPAC name of (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) is (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide?

The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NC1CCCC1)C(C)C.

What is the InChIKey of (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide?

The InChIKey is GKCCVEZDWVCNQE-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39FN4O5S/c1-5-10-27(37)36(29(20(2)3)31(38)33-24-11-6-7-12-24)19-22-15-17-23(18-16-22)25-13-8-9-14-26(25)42(39,40)35-30-28(32)21(4)41-34-30/h8-9,13-18,20,24,29H,5-7,10-12,19H2,1-4H3,(H,33,38)(H,34,35)/t29-/m0/s1.

What are the key properties of (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide?

(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide has a molecular weight of 598.74 g/mol, XLogP of 5.80, 12 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-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopentyl-3-methylbutanamide is sourced from PubChem (CID 24756554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).