(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

C33H43ClFN5O4 — CID 67347876

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCc1ccc(F)cc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C33H42FN5O4.ClH/c1-22(35-2)31(41)36-30(25-11-7-4-8-12-25)33(43)38-21-29(40)39-27(19-24-9-5-3-6-10-24)32(42)37(20-28(38)39)18-17-23-13-15-26(34)16-14-23;/h3,5-6,9-10,13-16,22,25,27-28,30,35H,4,7-8,11-12,17-21H2,1-2H3,(H,36,41);1H/t22-,27-,28+,30-;/m0./s1
InChIKeyCKWWXJVOCGTVKZ-UNYRGHBMSA-N
MW628.19 g/mol
LogP2.91
Rot. Bonds10

About (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

(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 (PubChem CID 67347876) has the molecular formula C33H43ClFN5O4 and a molecular weight of 628.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67347876
Molecular FormulaC33H43ClFN5O4
Molecular Weight628.19 g/mol
Exact Mass627.30
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCc1ccc(F)cc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C33H42FN5O4.ClH/c1-22(35-2)31(41)36-30(25-11-7-4-8-12-25)33(43)38-21-29(40)39-27(19-24-9-5-3-6-10-24)32(42)37(20-28(38)39)18-17-23-13-15-26(34)16-14-23;/h3,5-6,9-10,13-16,22,25,27-28,30,35H,4,7-8,11-12,17-21H2,1-2H3,(H,36,41);1H/t22-,27-,28+,30-;/m0./s1
InChIKeyCKWWXJVOCGTVKZ-UNYRGHBMSA-N
XLogP2.91
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.19
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-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-[(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)-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
(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
(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
(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
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(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
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
(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 87356540

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCc1ccc(F)cc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl.
What is the InChIKey of (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?
The InChIKey is CKWWXJVOCGTVKZ-UNYRGHBMSA-N. The full InChI is InChI=1S/C33H42FN5O4.ClH/c1-22(35-2)31(41)36-30(25-11-7-4-8-12-25)33(43)38-21-29(40)39-27(19-24-9-5-3-6-10-24)32(42)37(20-28(38)39)18-17-23-13-15-26(34)16-14-23;/h3,5-6,9-10,13-16,22,25,27-28,30,35H,4,7-8,11-12,17-21H2,1-2H3,(H,36,41);1H/t22-,27-,28+,30-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 628.19 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67347876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).