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-chlorophenyl)-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-(2,4-dichlorophenyl)-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

C99H103BrCl3FN18O18S3 — CID 159650529

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-chlorophenyl)-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-(2,4-dichlorophenyl)-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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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 159650529) has the molecular formula C99H103BrCl3FN18O18S3 and a molecular weight of 2134.48 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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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: 159650529
• Molecular Formula: C99H103BrCl3FN18O18S3
• Molecular Weight: 2134.48 g/mol
• Exact Mass: 2130.51
• 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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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(Cl)cc2Cl)N=C(c2nccs2)N1.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.COC[C@@H]1[C@H]2CN(c3ccc(CCC(=O)O)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccccc2Cl)N=C(c2nccs2)N1
• InChI: InChI=1S/C33H34BrFN6O6S.C33H34Cl2N6O6S.C33H35ClN6O6S/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;1-46-18-26-25-17-41(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(34)15-23(22)35)38-30(37-24)31-36-11-14-48-31;1-45-19-26-25-18-40(21-10-7-20(8-11-21)9-12-27(41)42)33(44)39(25)15-14-38(26)17-24-28(32(43)46-2)29(22-5-3-4-6-23(22)34)37-30(36-24)31-35-13-16-47-31/h2*3-4,6-9,11,14-15,25-26,29H,5,10,12-13,16-18H2,1-2H3,(H,37,38)(H,42,43);3-8,10-11,13,16,25-26,29H,9,12,14-15,17-19H2,1-2H3,(H,36,37)(H,41,42)/t3*25-,26-,29+/m111/s1
• InChIKey: MRMWQYYZCDKBLZ-VXRFCOGUSA-N
• XLogP: 12.82
• TPSA: 410.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2134.48
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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 159650529) 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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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(Cl)cc2Cl)N=C(c2nccs2)N1.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.COC[C@@H]1[C@H]2CN(c3ccc(CCC(=O)O)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccccc2Cl)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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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 MRMWQYYZCDKBLZ-VXRFCOGUSA-N. The full InChI is InChI=1S/C33H34BrFN6O6S.C33H34Cl2N6O6S.C33H35ClN6O6S/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;1-46-18-26-25-17-41(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(34)15-23(22)35)38-30(37-24)31-36-11-14-48-31;1-45-19-26-25-18-40(21-10-7-20(8-11-21)9-12-27(41)42)33(44)39(25)15-14-38(26)17-24-28(32(43)46-2)29(22-5-3-4-6-23(22)34)37-30(36-24)31-35-13-16-47-31/h2*3-4,6-9,11,14-15,25-26,29H,5,10,12-13,16-18H2,1-2H3,(H,37,38)(H,42,43);3-8,10-11,13,16,25-26,29H,9,12,14-15,17-19H2,1-2H3,(H,36,37)(H,41,42)/t3*25-,26-,29+/m111/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-chlorophenyl)-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-(2,4-dichlorophenyl)-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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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 2134.48 g/mol, XLogP of 12.82, 33 rotatable bonds, 6 hydrogen bond donors, and 30 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;3-[4-[(8S,8aR)-7-[[(4R)-4-(2-chlorophenyl)-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-(2,4-dichlorophenyl)-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 159650529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).