4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid

C29H35F2N5O5S — CID 167404617

About 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid

4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 167404617) has the molecular formula C29H35F2N5O5S and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid
• PubChem CID: 167404617
• Molecular Formula: C29H35F2N5O5S
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.23
• IUPAC Name: 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid
• SMILES: CCOC(=O)C1=C(CN2C[C@H](F)[C@H]3[C@@H]2CON3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C29H35F2N5O5S/c1-5-40-27(37)22-20(14-35-13-19(31)24-21(35)15-41-36(24)11-9-29(3,4)28(38)39)33-25(26-32-10-12-42-26)34-23(22)17-7-6-8-18(30)16(17)2/h6-8,10,12,19,21,23-24H,5,9,11,13-15H2,1-4H3,(H,33,34)(H,38,39)/t19-,21-,23-,24-/m0/s1
• InChIKey: SNVUYLUHNLWVGQ-OHCFRWENSA-N
• XLogP: 3.64
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid (CID 167404617) is 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid is CCOC(=O)C1=C(CN2C[C@H](F)[C@H]3[C@@H]2CON3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid?

The InChIKey is SNVUYLUHNLWVGQ-OHCFRWENSA-N. The full InChI is InChI=1S/C29H35F2N5O5S/c1-5-40-27(37)22-20(14-35-13-19(31)24-21(35)15-41-36(24)11-9-29(3,4)28(38)39)33-25(26-32-10-12-42-26)34-23(22)17-7-6-8-18(30)16(17)2/h6-8,10,12,19,21,23-24H,5,9,11,13-15H2,1-4H3,(H,33,34)(H,38,39)/t19-,21-,23-,24-/m0/s1.

What are the key properties of 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid?

4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 603.69 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,6S,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 167404617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).