3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid

C26H29BrF2N4O4S — CID 118102759

About 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid

3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid (PubChem CID 118102759) has the molecular formula C26H29BrF2N4O4S and a molecular weight of 611.51 g/mol. Its IUPAC name is 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
• PubChem CID: 118102759
• Molecular Formula: C26H29BrF2N4O4S
• Molecular Weight: 611.51 g/mol
• Exact Mass: 610.11
• IUPAC Name: 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(CN2C[C@@H](F)C(C)(C)C2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C26H29BrF2N4O4S/c1-4-37-25(36)21-17(12-33-13-18(29)26(2,3)19(33)7-8-20(34)35)31-23(24-30-9-10-38-24)32-22(21)15-6-5-14(28)11-16(15)27/h5-6,9-11,18-19,22H,4,7-8,12-13H2,1-3H3,(H,31,32)(H,34,35)/t18-,19?,22+/m1/s1
• InChIKey: GSBYZFBWWGLUDE-VWIBBUNHSA-N
• XLogP: 4.87
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid (CID 118102759) is 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid is CCOC(=O)C1=C(CN2C[C@@H](F)C(C)(C)C2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

The InChIKey is GSBYZFBWWGLUDE-VWIBBUNHSA-N. The full InChI is InChI=1S/C26H29BrF2N4O4S/c1-4-37-25(36)21-17(12-33-13-18(29)26(2,3)19(33)7-8-20(34)35)31-23(24-30-9-10-38-24)32-22(21)15-6-5-14(28)11-16(15)27/h5-6,9-11,18-19,22H,4,7-8,12-13H2,1-3H3,(H,31,32)(H,34,35)/t18-,19?,22+/m1/s1.

What are the key properties of 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid has a molecular weight of 611.51 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 118102759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).