(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

C34H46ClN5O4 — CID 67347268

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C34H45N5O4.ClH/c1-24(35-2)32(41)36-31(27-18-10-5-11-19-27)34(43)38-23-30(40)39-28(21-26-15-8-4-9-16-26)33(42)37(22-29(38)39)20-12-17-25-13-6-3-7-14-25;/h3-4,6-9,13-16,24,27-29,31,35H,5,10-12,17-23H2,1-2H3,(H,36,41);1H/t24-,28-,29+,31-;/m0./s1
InChIKeySODZNKPDEHKBER-MBGYMPBASA-N
MW624.23 g/mol
LogP3.16
Rot. Bonds11

About (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

(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 (PubChem CID 67347268) has the molecular formula C34H46ClN5O4 and a molecular weight of 624.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67347268
Molecular FormulaC34H46ClN5O4
Molecular Weight624.23 g/mol
Exact Mass623.32
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C34H45N5O4.ClH/c1-24(35-2)32(41)36-31(27-18-10-5-11-19-27)34(43)38-23-30(40)39-28(21-26-15-8-4-9-16-26)33(42)37(22-29(38)39)20-12-17-25-13-6-3-7-14-25;/h3-4,6-9,13-16,24,27-29,31,35H,5,10-12,17-23H2,1-2H3,(H,36,41);1H/t24-,28-,29+,31-;/m0./s1
InChIKeySODZNKPDEHKBER-MBGYMPBASA-N
XLogP3.16
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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-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-(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
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-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
CID 57401193
N-[1-cyclohexyl-2-oxo-2-[7-(2-phenylethyl)-2,3,3a,4,5,6-hexahydropyrrolo[2,3-c]azepin-1-yl]ethyl]-2-(methylamino)propanamide
CID 67109365

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl.
What is the InChIKey of (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?
The InChIKey is SODZNKPDEHKBER-MBGYMPBASA-N. The full InChI is InChI=1S/C34H45N5O4.ClH/c1-24(35-2)32(41)36-31(27-18-10-5-11-19-27)34(43)38-23-30(40)39-28(21-26-15-8-4-9-16-26)33(42)37(22-29(38)39)20-12-17-25-13-6-3-7-14-25;/h3-4,6-9,13-16,24,27-29,31,35H,5,10-12,17-23H2,1-2H3,(H,36,41);1H/t24-,28-,29+,31-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 624.23 g/mol, XLogP of 3.16, 11 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-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 is sourced from PubChem (CID 67347268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).