(2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid

C28H32F3N5O5S — CID 175771738

About (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid

(2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid (PubChem CID 175771738) has the molecular formula C28H32F3N5O5S and a molecular weight of 607.66 g/mol. Its IUPAC name is (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid
• PubChem CID: 175771738
• Molecular Formula: C28H32F3N5O5S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.21
• IUPAC Name: (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3C[C@@](C)(O)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C28H32F3N5O5S/c1-4-41-25(37)20-18(12-36-14-28(30,31)22-19(36)8-10-35(22)13-27(3,40)26(38)39)33-23(24-32-9-11-42-24)34-21(20)16-6-5-7-17(29)15(16)2/h5-7,9,11,19,21-22,40H,4,8,10,12-14H2,1-3H3,(H,33,34)(H,38,39)/t19-,21-,22+,27+/m0/s1
• InChIKey: LYLWWOFBGXRCGZ-PKDFQYKZSA-N
• XLogP: 2.73
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid (CID 175771738) is (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3C[C@@](C)(O)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid?

The InChIKey is LYLWWOFBGXRCGZ-PKDFQYKZSA-N. The full InChI is InChI=1S/C28H32F3N5O5S/c1-4-41-25(37)20-18(12-36-14-28(30,31)22-19(36)8-10-35(22)13-27(3,40)26(38)39)33-23(24-32-9-11-42-24)34-21(20)16-6-5-7-17(29)15(16)2/h5-7,9,11,19,21-22,40H,4,8,10,12-14H2,1-3H3,(H,33,34)(H,38,39)/t19-,21-,22+,27+/m0/s1.

What are the key properties of (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid?

(2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 607.66 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(3aS,6aR)-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-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175771738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).