3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide

C30H38F2N10O4S2 — CID 139500328

About 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide

3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 139500328) has the molecular formula C30H38F2N10O4S2 and a molecular weight of 704.83 g/mol. Its IUPAC name is 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 139500328
• Molecular Formula: C30H38F2N10O4S2
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.25
• IUPAC Name: 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
• SMILES: CC(=O)Nc1nc(F)c(CN2C[C@H](Cc3noc(CCC(=O)Nc4nc(F)c(CN5C[C@@H](Cc6noc(C)n6)C[C@@H]5C)s4)n3)C[C@@H]2C)s1
• InChI: InChI=1S/C30H38F2N10O4S2/c1-15-7-19(9-23-34-18(4)45-39-23)11-41(15)14-22-28(32)38-30(48-22)36-25(44)5-6-26-35-24(40-46-26)10-20-8-16(2)42(12-20)13-21-27(31)37-29(47-21)33-17(3)43/h15-16,19-20H,5-14H2,1-4H3,(H,33,37,43)(H,36,38,44)/t15-,16-,19+,20-/m0/s1
• InChIKey: XPQUVPWAWUVILB-FEHORTKBSA-N
• XLogP: 4.39
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide (CID 139500328) is 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide is CC(=O)Nc1nc(F)c(CN2C[C@H](Cc3noc(CCC(=O)Nc4nc(F)c(CN5C[C@@H](Cc6noc(C)n6)C[C@@H]5C)s4)n3)C[C@@H]2C)s1.

What is the InChIKey of 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is XPQUVPWAWUVILB-FEHORTKBSA-N. The full InChI is InChI=1S/C30H38F2N10O4S2/c1-15-7-19(9-23-34-18(4)45-39-23)11-41(15)14-22-28(32)38-30(48-22)36-25(44)5-6-26-35-24(40-46-26)10-20-8-16(2)42(12-20)13-21-27(31)37-29(47-21)33-17(3)43/h15-16,19-20H,5-14H2,1-4H3,(H,33,37,43)(H,36,38,44)/t15-,16-,19+,20-/m0/s1.

What are the key properties of 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 704.83 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 139500328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).