3-[(3S)-4-[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]morpholin-3-yl]propanoic acid

C42H41ClFN7O8S — CID 137385248

About 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid

3-[(3S)-4-[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]morpholin-3-yl]propanoic acid (PubChem CID 137385248) has the molecular formula C42H41ClFN7O8S and a molecular weight of 858.35 g/mol. Its IUPAC name is 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid
• PubChem CID: 137385248
• Molecular Formula: C42H41ClFN7O8S
• Molecular Weight: 858.35 g/mol
• Exact Mass: 857.24
• IUPAC Name: 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCOC[C@@H]6CCC(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C42H41ClFN7O8S/c1-57-41(55)36-34(46-38(39-45-14-19-60-39)47-37(36)32-12-4-26(44)20-33(32)43)23-48-15-16-50-29(21-48)22-51(42(50)56)27-5-10-31(11-6-27)59-30-8-2-25(3-9-30)40(54)49-17-18-58-24-28(49)7-13-35(52)53/h2-6,8-12,14,19-20,28-29,37H,7,13,15-18,21-24H2,1H3,(H,46,47)(H,52,53)/t28-,29-,37-/m0/s1
• InChIKey: ZWDRRHJIFPSWTL-PBCNQIPESA-N
• XLogP: 5.58
• TPSA: 166.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.35
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid (CID 137385248) is 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCOC[C@@H]6CCC(=O)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid?

The InChIKey is ZWDRRHJIFPSWTL-PBCNQIPESA-N. The full InChI is InChI=1S/C42H41ClFN7O8S/c1-57-41(55)36-34(46-38(39-45-14-19-60-39)47-37(36)32-12-4-26(44)20-33(32)43)23-48-15-16-50-29(21-48)22-51(42(50)56)27-5-10-31(11-6-27)59-30-8-2-25(3-9-30)40(54)49-17-18-58-24-28(49)7-13-35(52)53/h2-6,8-12,14,19-20,28-29,37H,7,13,15-18,21-24H2,1H3,(H,46,47)(H,52,53)/t28-,29-,37-/m0/s1.

What are the key properties of 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid?

3-[(3S)-4-[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]morpholin-3-yl]propanoic acid has a molecular weight of 858.35 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-4-[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]morpholin-3-yl]propanoic acid is sourced from PubChem (CID 137385248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).