(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione

C29H36N4O3 — CID 142708874

IUPAC(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
SMILESN[C@H](C(=O)N1CC(=O)N2C1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C29H36N4O3/c30-27(23-14-8-3-9-15-23)29(36)32-20-26(34)33-24(18-22-12-6-2-7-13-22)28(35)31(19-25(32)33)17-16-21-10-4-1-5-11-21/h1-2,4-7,10-13,23-25,27H,3,8-9,14-20,30H2/t24-,25?,27-/m0/s1
InChIKeyRLESRWRHEXCNMC-OYLCDDCGSA-N
MW488.63 g/mol
LogP2.59
Rot. Bonds7

About (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione

(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione (PubChem CID 142708874) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione.

Molecular Properties

Compound Name(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
PubChem CID142708874
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
SMILESN[C@H](C(=O)N1CC(=O)N2C1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C29H36N4O3/c30-27(23-14-8-3-9-15-23)29(36)32-20-26(34)33-24(18-22-12-6-2-7-13-22)28(35)31(19-25(32)33)17-16-21-10-4-1-5-11-21/h1-2,4-7,10-13,23-25,27H,3,8-9,14-20,30H2/t24-,25?,27-/m0/s1
InChIKeyRLESRWRHEXCNMC-OYLCDDCGSA-N
XLogP2.59
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione with MolForge

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Related Compounds

(5S,8aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 142708859
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride
CID 67380488
(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340513
(2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340639
(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 142708852
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-7-[2-(4-fluorophenyl)ethyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 67347876
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(3-phenylpropyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 67347268
(2S)-N-[(1S)-2-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340637
(6S,9aS)-6-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888100
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(2-phenylethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889582
tert-butyl N-[(2S)-1-[[(1S)-2-[(5S,8aR)-5-benzyl-3-oxo-7-(2-phenylethyl)-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 142708855
(6S,9aS)-6-benzyl-8-(3,3-diphenylpropyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888446

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
The IUPAC name of (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione (CID 142708874) is (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione.
What is the SMILES notation for (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
The canonical SMILES for (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione is N[C@H](C(=O)N1CC(=O)N2C1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.
What is the InChIKey of (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
The InChIKey is RLESRWRHEXCNMC-OYLCDDCGSA-N. The full InChI is InChI=1S/C29H36N4O3/c30-27(23-14-8-3-9-15-23)29(36)32-20-26(34)33-24(18-22-12-6-2-7-13-22)28(35)31(19-25(32)33)17-16-21-10-4-1-5-11-21/h1-2,4-7,10-13,23-25,27H,3,8-9,14-20,30H2/t24-,25?,27-/m0/s1.
What are the key properties of (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione has a molecular weight of 488.63 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione is sourced from PubChem (CID 142708874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).