3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C81H81Cl2F2N15O13S2 — CID 159265008

About 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 159265008) has the molecular formula C81H81Cl2F2N15O13S2 and a molecular weight of 1645.67 g/mol. Its IUPAC name is 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 159265008
• Molecular Formula: C81H81Cl2F2N15O13S2
• Molecular Weight: 1645.67 g/mol
• Exact Mass: 1643.49
• IUPAC Name: 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)NCC(C)(C)C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)NCCCC(=O)N(C)C)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C41H42ClFN8O6S.C40H39ClFN7O7S/c1-48(2)34(52)5-4-16-44-38(53)25-6-11-29(12-7-25)57-30-13-9-27(10-14-30)51-23-28-22-49(18-19-50(28)41(51)55)24-33-35(40(54)56-3)36(31-15-8-26(43)21-32(31)42)47-37(46-33)39-45-17-20-58-39;1-40(2,38(52)53)22-44-35(50)23-4-9-27(10-5-23)56-28-11-7-25(8-12-28)49-20-26-19-47(15-16-48(26)39(49)54)21-31-32(37(51)55-3)33(29-13-6-24(42)18-30(29)41)46-34(45-31)36-43-14-17-57-36/h6-15,17,20-21,28,36H,4-5,16,18-19,22-24H2,1-3H3,(H,44,53)(H,46,47);4-14,17-18,26,33H,15-16,19-22H2,1-3H3,(H,44,50)(H,45,46)(H,52,53)/t28-,36-;26-,33-/m00/s1
• InChIKey: KWZJRPXRFRGWSG-WYPLHJMWSA-N
• XLogP: 11.18
• TPSA: 315.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.67
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 159265008) is 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)NCC(C)(C)C(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)NCCCC(=O)N(C)C)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KWZJRPXRFRGWSG-WYPLHJMWSA-N. The full InChI is InChI=1S/C41H42ClFN8O6S.C40H39ClFN7O7S/c1-48(2)34(52)5-4-16-44-38(53)25-6-11-29(12-7-25)57-30-13-9-27(10-14-30)51-23-28-22-49(18-19-50(28)41(51)55)24-33-35(40(54)56-3)36(31-15-8-26(43)21-32(31)42)47-37(46-33)39-45-17-20-58-39;1-40(2,38(52)53)22-44-35(50)23-4-9-27(10-5-23)56-28-11-7-25(8-12-28)49-20-26-19-47(15-16-48(26)39(49)54)21-31-32(37(51)55-3)33(29-13-6-24(42)18-30(29)41)46-34(45-31)36-43-14-17-57-36/h6-15,17,20-21,28,36H,4-5,16,18-19,22-24H2,1-3H3,(H,44,53)(H,46,47);4-14,17-18,26,33H,15-16,19-22H2,1-3H3,(H,44,50)(H,45,46)(H,52,53)/t28-,36-;26-,33-/m00/s1.

What are the key properties of 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1645.67 g/mol, XLogP of 11.18, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]amino]-2,2-dimethylpropanoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-[[4-(dimethylamino)-4-oxobutyl]carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 159265008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).