3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid

C28H27ClFN7O6S — CID 138583196

About 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid

3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid (PubChem CID 138583196) has the molecular formula C28H27ClFN7O6S and a molecular weight of 644.09 g/mol. Its IUPAC name is 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid
• PubChem CID: 138583196
• Molecular Formula: C28H27ClFN7O6S
• Molecular Weight: 644.09 g/mol
• Exact Mass: 643.14
• IUPAC Name: 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(CCC(=O)O)co4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C28H27ClFN7O6S/c1-42-26(40)22-20(33-24(25-31-6-9-44-25)34-23(22)18-4-2-15(30)10-19(18)29)13-35-7-8-36-17(11-35)12-37(28(36)41)27-32-16(14-43-27)3-5-21(38)39/h2,4,6,9-10,14,17,23H,3,5,7-8,11-13H2,1H3,(H,33,34)(H,38,39)/t17-,23-/m0/s1
• InChIKey: JXZKNXIUMGQYOD-SBUREZEXSA-N
• XLogP: 3.09
• TPSA: 153.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.09
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid?

The IUPAC name of 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid (CID 138583196) is 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid?

The canonical SMILES for 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(CCC(=O)O)co4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid?

The InChIKey is JXZKNXIUMGQYOD-SBUREZEXSA-N. The full InChI is InChI=1S/C28H27ClFN7O6S/c1-42-26(40)22-20(33-24(25-31-6-9-44-25)34-23(22)18-4-2-15(30)10-19(18)29)13-35-7-8-36-17(11-35)12-37(28(36)41)27-32-16(14-43-27)3-5-21(38)39/h2,4,6,9-10,14,17,23H,3,5,7-8,11-13H2,1H3,(H,33,34)(H,38,39)/t17-,23-/m0/s1.

What are the key properties of 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid?

3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid has a molecular weight of 644.09 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(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]-1,3-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 138583196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).