3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid

C33H34BrFN6O6S — CID 138583119

About 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid

3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 138583119) has the molecular formula C33H34BrFN6O6S and a molecular weight of 741.64 g/mol. Its IUPAC name is 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
• PubChem CID: 138583119
• Molecular Formula: C33H34BrFN6O6S
• Molecular Weight: 741.64 g/mol
• Exact Mass: 740.14
• IUPAC Name: 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
• SMILES: COC[C@@H]1[C@H]2CN(c3ccc(CCC(=O)O)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Br)N=C(c2nccs2)N1
• InChI: InChI=1S/C33H34BrFN6O6S/c1-46-18-26-25-17-41(21-7-3-19(4-8-21)5-10-27(42)43)33(45)40(25)13-12-39(26)16-24-28(32(44)47-2)29(22-9-6-20(35)15-23(22)34)38-30(37-24)31-36-11-14-48-31/h3-4,6-9,11,14-15,25-26,29H,5,10,12-13,16-18H2,1-2H3,(H,37,38)(H,42,43)/t25-,26-,29+/m1/s1
• InChIKey: FPTYAIZCHLFGKV-GEBXHLAXSA-N
• XLogP: 4.22
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.64
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid (CID 138583119) is 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid is COC[C@@H]1[C@H]2CN(c3ccc(CCC(=O)O)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Br)N=C(c2nccs2)N1.

What is the InChIKey of 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

The InChIKey is FPTYAIZCHLFGKV-GEBXHLAXSA-N. The full InChI is InChI=1S/C33H34BrFN6O6S/c1-46-18-26-25-17-41(21-7-3-19(4-8-21)5-10-27(42)43)33(45)40(25)13-12-39(26)16-24-28(32(44)47-2)29(22-9-6-20(35)15-23(22)34)38-30(37-24)31-36-11-14-48-31/h3-4,6-9,11,14-15,25-26,29H,5,10,12-13,16-18H2,1-2H3,(H,37,38)(H,42,43)/t25-,26-,29+/m1/s1.

What are the key properties of 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid?

3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 741.64 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(8S,8aR)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-(methoxymethyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 138583119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).