(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid

C27H28ClF4N5O6S — CID 175771660

About (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid

(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 175771660) has the molecular formula C27H28ClF4N5O6S and a molecular weight of 662.06 g/mol. Its IUPAC name is (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid
• PubChem CID: 175771660
• Molecular Formula: C27H28ClF4N5O6S
• Molecular Weight: 662.06 g/mol
• Exact Mass: 661.14
• IUPAC Name: (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid
• SMILES: COC(=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]1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C27H28ClF4N5O6S/c1-26(2,25(40)41)16(38)9-37-21-15(10-43-37)36(11-27(21,31)32)8-14-17(24(39)42-3)20(12-4-5-13(29)19(30)18(12)28)35-22(34-14)23-33-6-7-44-23/h4-7,15-16,20-21,38H,8-11H2,1-3H3,(H,34,35)(H,40,41)/t15-,16-,20-,21+/m0/s1
• InChIKey: PURKQWUAVCHRDR-SNHGZMDHSA-N
• XLogP: 3.00
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.06
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid?

The IUPAC name of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid (CID 175771660) is (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid.

What is the SMILES notation for (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid?

The canonical SMILES for (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid is COC(=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]1c1ccc(F)c(F)c1Cl.

What is the InChIKey of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid?

The InChIKey is PURKQWUAVCHRDR-SNHGZMDHSA-N. The full InChI is InChI=1S/C27H28ClF4N5O6S/c1-26(2,25(40)41)16(38)9-37-21-15(10-43-37)36(11-27(21,31)32)8-14-17(24(39)42-3)20(12-4-5-13(29)19(30)18(12)28)35-22(34-14)23-33-6-7-44-23/h4-7,15-16,20-21,38H,8-11H2,1-3H3,(H,34,35)(H,40,41)/t15-,16-,20-,21+/m0/s1.

What are the key properties of (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid?

(3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 662.06 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3aR,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-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-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 175771660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).