methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate

C21H29N3O4 — CID 11111854

IUPACmethyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C[C@@H]2[C@H](Cc3ccccc3)NC(=O)N2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C21H29N3O4/c1-13(2)10-17-19(25)23(14(3)20(26)28-4)12-18-16(22-21(27)24(17)18)11-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12H2,1-4H3,(H,22,27)/t14-,16-,17-,18+/m0/s1
InChIKeyCHFKNXLHXDLWAI-LEUOFYLZSA-N
MW387.48 g/mol
LogP1.81
Rot. Bonds6

About methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate

methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate (PubChem CID 11111854) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate
PubChem CID11111854
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C[C@@H]2[C@H](Cc3ccccc3)NC(=O)N2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C21H29N3O4/c1-13(2)10-17-19(25)23(14(3)20(26)28-4)12-18-16(22-21(27)24(17)18)11-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12H2,1-4H3,(H,22,27)/t14-,16-,17-,18+/m0/s1
InChIKeyCHFKNXLHXDLWAI-LEUOFYLZSA-N
XLogP1.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate with MolForge

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Related Compounds

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CID 10319862
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
(5R)-4-benzyl-1,5-dimethylimidazolidin-2-one
CID 155214736
methyl 2-[3-benzyl-5-(2-methylpropyl)-2,4-dioxoimidazolidin-1-yl]acetate
CID 142133689
(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid
CID 170418570
(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
CID 102293976
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
2-amino-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120991565
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate (CID 11111854) is methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate is COC(=O)[C@H](C)N1C[C@@H]2[C@H](Cc3ccccc3)NC(=O)N2[C@@H](CC(C)C)C1=O.
What is the InChIKey of methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate?
The InChIKey is CHFKNXLHXDLWAI-LEUOFYLZSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)10-17-19(25)23(14(3)20(26)28-4)12-18-16(22-21(27)24(17)18)11-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12H2,1-4H3,(H,22,27)/t14-,16-,17-,18+/m0/s1.
What are the key properties of methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate?
methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate has a molecular weight of 387.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 11111854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).