3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid

C26H28ClN3O7S — CID 59894501

IUPAC3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
SMILESC=C(O)CCN1C[C@H]2N(C(=O)[C@H](CCC(=O)O)N2S(=O)(=O)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C26H28ClN3O7S/c1-17(31)13-14-28-16-23-29(22(25(28)34)15-18-5-3-2-4-6-18)26(35)21(11-12-24(32)33)30(23)38(36,37)20-9-7-19(27)8-10-20/h2-10,21-23,31H,1,11-16H2,(H,32,33)/t21-,22-,23-/m0/s1
InChIKeyHPVWAIMAJFKILL-VABKMULXSA-N
MW562.04 g/mol
LogP2.65
Rot. Bonds10

About 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid

3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid (PubChem CID 59894501) has the molecular formula C26H28ClN3O7S and a molecular weight of 562.04 g/mol. Its IUPAC name is 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
PubChem CID59894501
Molecular FormulaC26H28ClN3O7S
Molecular Weight562.04 g/mol
Exact Mass561.13
IUPAC Name3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
SMILESC=C(O)CCN1C[C@H]2N(C(=O)[C@H](CCC(=O)O)N2S(=O)(=O)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C26H28ClN3O7S/c1-17(31)13-14-28-16-23-29(22(25(28)34)15-18-5-3-2-4-6-18)26(35)21(11-12-24(32)33)30(23)38(36,37)20-9-7-19(27)8-10-20/h2-10,21-23,31H,1,11-16H2,(H,32,33)/t21-,22-,23-/m0/s1
InChIKeyHPVWAIMAJFKILL-VABKMULXSA-N
XLogP2.65
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.04
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59968858
3-[(2S,5S,8aS)-7-(2-carboxyethyl)-5-[(4-fluorophenyl)methyl]-1-naphthalen-2-ylsulfonyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59079514
3-[(2S,5S,8aS)-5-benzyl-7-butyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59968860
2-[1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]acetic acid
CID 20688953
3-[(3S,6S)-3,6-dibenzyl-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
CID 170355883
[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid
CID 68693409
2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid
CID 66935369
(5S)-3-(4-chlorophenyl)sulfonyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 139711446
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
(6S)-N,6-dibenzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956777
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3,4-dichlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888640
3-[(9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 142956385

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid (CID 59894501) is 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid is C=C(O)CCN1C[C@H]2N(C(=O)[C@H](CCC(=O)O)N2S(=O)(=O)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?
The InChIKey is HPVWAIMAJFKILL-VABKMULXSA-N. The full InChI is InChI=1S/C26H28ClN3O7S/c1-17(31)13-14-28-16-23-29(22(25(28)34)15-18-5-3-2-4-6-18)26(35)21(11-12-24(32)33)30(23)38(36,37)20-9-7-19(27)8-10-20/h2-10,21-23,31H,1,11-16H2,(H,32,33)/t21-,22-,23-/m0/s1.
What are the key properties of 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?
3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid has a molecular weight of 562.04 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 59894501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).