(2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

C40H40F2N12O6S2 — CID 172589559

About (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

(2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (PubChem CID 172589559) has the molecular formula C40H40F2N12O6S2 and a molecular weight of 886.97 g/mol. Its IUPAC name is (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• PubChem CID: 172589559
• Molecular Formula: C40H40F2N12O6S2
• Molecular Weight: 886.97 g/mol
• Exact Mass: 886.26
• IUPAC Name: (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• SMILES: C[C@H](C(=O)Nc1nnc(O[C@@H]2C[C@@H](C)N(c3cc(CO[C@H](C(=O)Nc4nnc(O[C@@H]5CCN(c6cccnn6)C5)s4)c4cccc(OC(F)F)c4)cnn3)C2)s1)c1ccccc1
• InChI: InChI=1S/C40H40F2N12O6S2/c1-23-16-30(60-40-52-49-37(61-40)45-34(55)24(2)26-8-4-3-5-9-26)21-54(23)32-17-25(19-44-48-32)22-57-33(27-10-6-11-28(18-27)58-36(41)42)35(56)46-38-50-51-39(62-38)59-29-13-15-53(20-29)31-12-7-14-43-47-31/h3-12,14,17-19,23-24,29-30,33,36H,13,15-16,20-22H2,1-2H3,(H,45,49,55)(H,46,50,56)/t23-,24+,29-,30-,33+/m1/s1
• InChIKey: JEDZKOJQWYBUBZ-PWEWBWBPSA-N
• XLogP: 5.91
• TPSA: 204.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.97
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

The IUPAC name of (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (CID 172589559) is (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

What is the SMILES notation for (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

The canonical SMILES for (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is C[C@H](C(=O)Nc1nnc(O[C@@H]2C[C@@H](C)N(c3cc(CO[C@H](C(=O)Nc4nnc(O[C@@H]5CCN(c6cccnn6)C5)s4)c4cccc(OC(F)F)c4)cnn3)C2)s1)c1ccccc1.

What is the InChIKey of (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

The InChIKey is JEDZKOJQWYBUBZ-PWEWBWBPSA-N. The full InChI is InChI=1S/C40H40F2N12O6S2/c1-23-16-30(60-40-52-49-37(61-40)45-34(55)24(2)26-8-4-3-5-9-26)21-54(23)32-17-25(19-44-48-32)22-57-33(27-10-6-11-28(18-27)58-36(41)42)35(56)46-38-50-51-39(62-38)59-29-13-15-53(20-29)31-12-7-14-43-47-31/h3-12,14,17-19,23-24,29-30,33,36H,13,15-16,20-22H2,1-2H3,(H,45,49,55)(H,46,50,56)/t23-,24+,29-,30-,33+/m1/s1.

What are the key properties of (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

(2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide has a molecular weight of 886.97 g/mol, XLogP of 5.91, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[(3R,5R)-1-[5-[[(1S)-1-[3-(difluoromethoxy)phenyl]-2-oxo-2-[[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]amino]ethoxy]methyl]pyridazin-3-yl]-5-methylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 172589559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).