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

C28H31F4N5O5S — CID 170855601

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

(3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid (PubChem CID 170855601) has the molecular formula C28H31F4N5O5S and a molecular weight of 625.65 g/mol. Its IUPAC name is (3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid
• PubChem CID: 170855601
• Molecular Formula: C28H31F4N5O5S
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.20
• IUPAC Name: (3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CON3C[C@@H](F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C28H31F4N5O5S/c1-14-15(6-5-7-16(14)29)21-20(25(38)41-4)17(34-23(35-21)24-33-8-9-43-24)10-36-13-28(31,32)22-18(36)12-42-37(22)11-19(30)27(2,3)26(39)40/h5-9,18-19,21-22H,10-13H2,1-4H3,(H,34,35)(H,39,40)/t18-,19-,21+,22+/m1/s1
• InChIKey: MLHVAERRHJCRHZ-WKDRNLAYSA-N
• XLogP: 3.49
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid (CID 170855601) is (3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid.

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

The canonical SMILES for (3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid is COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CON3C[C@@H](F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

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

The InChIKey is MLHVAERRHJCRHZ-WKDRNLAYSA-N. The full InChI is InChI=1S/C28H31F4N5O5S/c1-14-15(6-5-7-16(14)29)21-20(25(38)41-4)17(34-23(35-21)24-33-8-9-43-24)10-36-13-28(31,32)22-18(36)12-42-37(22)11-19(30)27(2,3)26(39)40/h5-9,18-19,21-22H,10-13H2,1-4H3,(H,34,35)(H,39,40)/t18-,19-,21+,22+/m1/s1.

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

(3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid has a molecular weight of 625.65 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3aS,6aS)-6,6-difluoro-4-[[(4S)-4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 170855601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).