3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

C31H42FN7O6S2 — CID 155421102

About 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 155421102) has the molecular formula C31H42FN7O6S2 and a molecular weight of 691.85 g/mol. Its IUPAC name is 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 155421102
• Molecular Formula: C31H42FN7O6S2
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.26
• IUPAC Name: 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(C2)CN(CC(C)(C)C(=O)O)[C@@]3(C)NS(C)(=O)=O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C31H42FN7O6S2/c1-7-45-28(40)24-23(34-26(27-33-11-14-46-27)35-25(24)21-9-8-10-22(32)19(21)2)17-37-12-13-39-20(15-37)16-38(18-30(3,4)29(41)42)31(39,5)36-47(6,43)44/h8-11,14,20,25,36H,7,12-13,15-18H2,1-6H3,(H,34,35)(H,41,42)/t20?,25-,31+/m0/s1
• InChIKey: CJOCQMZPQOYPIM-PCARYQOYSA-N
• XLogP: 2.13
• TPSA: 156.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (CID 155421102) is 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CCN3C(C2)CN(CC(C)(C)C(=O)O)[C@@]3(C)NS(C)(=O)=O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is CJOCQMZPQOYPIM-PCARYQOYSA-N. The full InChI is InChI=1S/C31H42FN7O6S2/c1-7-45-28(40)24-23(34-26(27-33-11-14-46-27)35-25(24)21-9-8-10-22(32)19(21)2)17-37-12-13-39-20(15-37)16-38(18-30(3,4)29(41)42)31(39,5)36-47(6,43)44/h8-11,14,20,25,36H,7,12-13,15-18H2,1-6H3,(H,34,35)(H,41,42)/t20?,25-,31+/m0/s1.

What are the key properties of 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 691.85 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155421102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).