2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid

C32H33ClN6O5S — CID 138583342

About 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid

2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid (PubChem CID 138583342) has the molecular formula C32H33ClN6O5S and a molecular weight of 649.17 g/mol. Its IUPAC name is 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid
• PubChem CID: 138583342
• Molecular Formula: C32H33ClN6O5S
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.19
• IUPAC Name: 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H33ClN6O5S/c1-32(2,30(41)42)20-6-10-22(11-7-20)39-17-23-16-37(13-14-38(23)31(39)43)18-24-25(29(40)44-3)26(19-4-8-21(33)9-5-19)36-27(35-24)28-34-12-15-45-28/h4-12,15,23,26H,13-14,16-18H2,1-3H3,(H,35,36)(H,41,42)/t23-,26-/m0/s1
• InChIKey: JXMRQDAJRXZUST-OZXSUGGESA-N
• XLogP: 4.30
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid (CID 138583342) is 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid?

The InChIKey is JXMRQDAJRXZUST-OZXSUGGESA-N. The full InChI is InChI=1S/C32H33ClN6O5S/c1-32(2,30(41)42)20-6-10-22(11-7-20)39-17-23-16-37(13-14-38(23)31(39)43)18-24-25(29(40)44-3)26(19-4-8-21(33)9-5-19)36-27(35-24)28-34-12-15-45-28/h4-12,15,23,26H,13-14,16-18H2,1-3H3,(H,35,36)(H,41,42)/t23-,26-/m0/s1.

What are the key properties of 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid?

2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid has a molecular weight of 649.17 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-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]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 138583342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).