3-[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]propanoic acid

C31H31ClN6O5S — CID 138583172

About 3-[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]propanoic acid

3-[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]propanoic acid (PubChem CID 138583172) has the molecular formula C31H31ClN6O5S and a molecular weight of 635.15 g/mol. Its IUPAC name is 3-[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]propanoic acid.

Molecular Properties

• Compound Name: 3-[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]propanoic acid
• PubChem CID: 138583172
• Molecular Formula: C31H31ClN6O5S
• Molecular Weight: 635.15 g/mol
• Exact Mass: 634.18
• IUPAC Name: 3-[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]propanoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H31ClN6O5S/c1-43-30(41)26-24(34-28(29-33-12-15-44-29)35-27(26)20-5-7-21(32)8-6-20)18-36-13-14-37-23(16-36)17-38(31(37)42)22-9-2-19(3-10-22)4-11-25(39)40/h2-3,5-10,12,15,23,27H,4,11,13-14,16-18H2,1H3,(H,34,35)(H,39,40)/t23-,27-/m0/s1
• InChIKey: OWWRVEUHMRVHBB-HOFKKMOUSA-N
• XLogP: 3.96
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.15
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[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]propanoic acid?

The IUPAC name of 3-[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]propanoic acid (CID 138583172) is 3-[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]propanoic acid.

What is the SMILES notation for 3-[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]propanoic acid?

The canonical SMILES for 3-[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]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 3-[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]propanoic acid?

The InChIKey is OWWRVEUHMRVHBB-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H31ClN6O5S/c1-43-30(41)26-24(34-28(29-33-12-15-44-29)35-27(26)20-5-7-21(32)8-6-20)18-36-13-14-37-23(16-36)17-38(31(37)42)22-9-2-19(3-10-22)4-11-25(39)40/h2-3,5-10,12,15,23,27H,4,11,13-14,16-18H2,1H3,(H,34,35)(H,39,40)/t23-,27-/m0/s1.

What are the key properties of 3-[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]propanoic acid?

3-[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]propanoic acid has a molecular weight of 635.15 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]propanoic acid is sourced from PubChem (CID 138583172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).