4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid

C28H29F6N5O5S — CID 170855521

About 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid

4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid (PubChem CID 170855521) has the molecular formula C28H29F6N5O5S and a molecular weight of 661.63 g/mol. Its IUPAC name is 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
• PubChem CID: 170855521
• Molecular Formula: C28H29F6N5O5S
• Molecular Weight: 661.63 g/mol
• Exact Mass: 661.18
• IUPAC Name: 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CON3CC(F)(F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C
• InChI: InChI=1S/C28H29F6N5O5S/c1-13-14(5-6-15(29)19(13)30)20-18(24(40)43-4)16(36-22(37-20)23-35-7-8-45-23)9-38-11-27(31,32)21-17(38)10-44-39(21)12-28(33,34)26(2,3)25(41)42/h5-8,17,20-21H,9-12H2,1-4H3,(H,36,37)(H,41,42)/t17-,20+,21+/m1/s1
• InChIKey: SBBPPQGAWNWJOL-QMMLZNLJSA-N
• XLogP: 3.93
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid (CID 170855521) is 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid is COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CON3CC(F)(F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C.

What is the InChIKey of 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?

The InChIKey is SBBPPQGAWNWJOL-QMMLZNLJSA-N. The full InChI is InChI=1S/C28H29F6N5O5S/c1-13-14(5-6-15(29)19(13)30)20-18(24(40)43-4)16(36-22(37-20)23-35-7-8-45-23)9-38-11-27(31,32)21-17(38)10-44-39(21)12-28(33,34)26(2,3)25(41)42/h5-8,17,20-21H,9-12H2,1-4H3,(H,36,37)(H,41,42)/t17-,20+,21+/m1/s1.

What are the key properties of 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?

4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid has a molecular weight of 661.63 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 170855521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).