(3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid

C30H36F3N5O6S — CID 170855409

About (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid

(3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 170855409) has the molecular formula C30H36F3N5O6S and a molecular weight of 651.71 g/mol. Its IUPAC name is (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid
• PubChem CID: 170855409
• Molecular Formula: C30H36F3N5O6S
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.23
• IUPAC Name: (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CON3C[C@@H](O)C(C)(C)C(=O)O)NC(c2nc(C)cs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C30H36F3N5O6S/c1-6-43-27(40)22-19(35-25(26-34-15(2)13-45-26)36-23(22)17-8-7-9-18(31)16(17)3)10-37-14-30(32,33)24-20(37)12-44-38(24)11-21(39)29(4,5)28(41)42/h7-9,13,20-21,23-24,39H,6,10-12,14H2,1-5H3,(H,35,36)(H,41,42)/t20-,21+,23-,24+/m0/s1
• InChIKey: VNCZXLFDSKCPJE-SGKWCMOWSA-N
• XLogP: 3.21
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid?

The IUPAC name of (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid (CID 170855409) is (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid.

What is the SMILES notation for (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid?

The canonical SMILES for (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CON3C[C@@H](O)C(C)(C)C(=O)O)NC(c2nc(C)cs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid?

The InChIKey is VNCZXLFDSKCPJE-SGKWCMOWSA-N. The full InChI is InChI=1S/C30H36F3N5O6S/c1-6-43-27(40)22-19(35-25(26-34-15(2)13-45-26)36-23(22)17-8-7-9-18(31)16(17)3)10-37-14-30(32,33)24-20(37)12-44-38(24)11-21(39)29(4,5)28(41)42/h7-9,13,20-21,23-24,39H,6,10-12,14H2,1-5H3,(H,35,36)(H,41,42)/t20-,21+,23-,24+/m0/s1.

What are the key properties of (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid?

(3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 651.71 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3aR,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(4-methyl-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-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 170855409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).