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

C29H34F3N5O6S — CID 170855602

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

(3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 170855602) has the molecular formula C29H34F3N5O6S and a molecular weight of 637.68 g/mol. Its IUPAC name is (3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-hydroxy-2,2-dimethylbutanoic acid
• PubChem CID: 170855602
• Molecular Formula: C29H34F3N5O6S
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.22
• IUPAC Name: (3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-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(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C29H34F3N5O6S/c1-5-42-26(39)21-18(34-24(25-33-9-10-44-25)35-22(21)16-7-6-8-17(30)15(16)2)11-36-14-29(31,32)23-19(36)13-43-37(23)12-20(38)28(3,4)27(40)41/h6-10,19-20,22-23,38H,5,11-14H2,1-4H3,(H,34,35)(H,40,41)/t19-,20-,22+,23+/m1/s1
• InChIKey: OOQQTFPPJRILES-SCPDWHHUSA-N
• XLogP: 2.91
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-hydroxy-2,2-dimethylbutanoic acid (CID 170855602) is (3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-hydroxy-2,2-dimethylbutanoic acid.

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

The canonical SMILES for (3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-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(c2nccs2)=N[C@H]1c1cccc(F)c1C.

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

The InChIKey is OOQQTFPPJRILES-SCPDWHHUSA-N. The full InChI is InChI=1S/C29H34F3N5O6S/c1-5-42-26(39)21-18(34-24(25-33-9-10-44-25)35-22(21)16-7-6-8-17(30)15(16)2)11-36-14-29(31,32)23-19(36)13-43-37(23)12-20(38)28(3,4)27(40)41/h6-10,19-20,22-23,38H,5,11-14H2,1-4H3,(H,34,35)(H,40,41)/t19-,20-,22+,23+/m1/s1.

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

(3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 637.68 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3aS,6aS)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 170855602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).