2-[4-[(8aS)-7-[[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

C26H30N6O5S — CID 155097715

IUPAC2-[4-[(8aS)-7-[[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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=NC1
InChIInChI=1S/C26H30N6O5S/c1-26(2,24(34)35)16-4-6-17(7-5-16)32-14-18-13-30(9-10-31(18)25(32)36)15-20-19(23(33)37-3)12-28-21(29-20)22-27-8-11-38-22/h4-8,11,18H,9-10,12-15H2,1-3H3,(H,28,29)(H,34,35)/t18-/m0/s1
InChIKeyKGIDDFMAYFMONZ-SFHVURJKSA-N
MW538.63 g/mol
LogP1.91
Rot. Bonds7

About 2-[4-[(8aS)-7-[[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-[[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 155097715) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[4-[(8aS)-7-[[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 Name2-[4-[(8aS)-7-[[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 CID155097715
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Name2-[4-[(8aS)-7-[[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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=NC1
InChIInChI=1S/C26H30N6O5S/c1-26(2,24(34)35)16-4-6-17(7-5-16)32-14-18-13-30(9-10-31(18)25(32)36)15-20-19(23(33)37-3)12-28-21(29-20)22-27-8-11-38-22/h4-8,11,18H,9-10,12-15H2,1-3H3,(H,28,29)(H,34,35)/t18-/m0/s1
InChIKeyKGIDDFMAYFMONZ-SFHVURJKSA-N
XLogP1.91
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(8aS)-7-[[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 with MolForge

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Related Compounds

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
methyl 6-[[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139538417
methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155609818
2-[4-[(8aS)-7-[[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]-3-fluorophenyl]-2-methylpropanoic acid
CID 155097755
2-[4-[2-[7-[[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-thiazol-4-yl]phenyl]-2-methylpropanoic acid
CID 166779603
2-[4-[[5-[(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]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 137385741
ethyl 6-[[2-(2,2-dimethyl-3-oxopropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155375303
3-[4-[7-[[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]phenyl]-2,2-dimethylpropanoic acid
CID 155089925
3-[7-[[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]benzoic acid
CID 123211512
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]benzoic acid;sulfuric acid
CID 175756202
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
methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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 138583247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aS)-7-[[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-[[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 155097715) is 2-[4-[(8aS)-7-[[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-[[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-[[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)=NC1.
What is the InChIKey of 2-[4-[(8aS)-7-[[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 KGIDDFMAYFMONZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-26(2,24(34)35)16-4-6-17(7-5-16)32-14-18-13-30(9-10-31(18)25(32)36)15-20-19(23(33)37-3)12-28-21(29-20)22-27-8-11-38-22/h4-8,11,18H,9-10,12-15H2,1-3H3,(H,28,29)(H,34,35)/t18-/m0/s1.
What are the key properties of 2-[4-[(8aS)-7-[[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-[[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 538.63 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8aS)-7-[[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 155097715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).