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

C30H33N3O6S — CID 59968860

IUPAC3-[(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
SMILESCCCCN1C[C@H]2N(C(=O)[C@H](CCC(=O)O)N2S(=O)(=O)c2ccc3ccccc3c2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C30H33N3O6S/c1-2-3-17-31-20-27-32(26(29(31)36)18-21-9-5-4-6-10-21)30(37)25(15-16-28(34)35)33(27)40(38,39)24-14-13-22-11-7-8-12-23(22)19-24/h4-14,19,25-27H,2-3,15-18,20H2,1H3,(H,34,35)/t25-,26-,27-/m0/s1
InChIKeyUREROLBEXJAHSO-QKDODKLFSA-N
MW563.68 g/mol
LogP3.49
Rot. Bonds10

About 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

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 (PubChem CID 59968860) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID59968860
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name3-[(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
SMILESCCCCN1C[C@H]2N(C(=O)[C@H](CCC(=O)O)N2S(=O)(=O)c2ccc3ccccc3c2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C30H33N3O6S/c1-2-3-17-31-20-27-32(26(29(31)36)18-21-9-5-4-6-10-21)30(37)25(15-16-28(34)35)33(27)40(38,39)24-14-13-22-11-7-8-12-23(22)19-24/h4-14,19,25-27H,2-3,15-18,20H2,1H3,(H,34,35)/t25-,26-,27-/m0/s1
InChIKeyUREROLBEXJAHSO-QKDODKLFSA-N
XLogP3.49
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
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-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
CID 45376895
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640925
(6S,9aS)-6-benzyl-8-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887962
(6S,9aS)-N,6-dibenzyl-8-butyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887919
3-butyl-1-naphthalen-2-ylsulfonylpyrrolidine
CID 70948532
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67793475
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1C[C@H]2N(C(=O)[C@H](CCC(=O)O)N2S(=O)(=O)c2ccc3ccccc3c2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of 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?
The InChIKey is UREROLBEXJAHSO-QKDODKLFSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-2-3-17-31-20-27-32(26(29(31)36)18-21-9-5-4-6-10-21)30(37)25(15-16-28(34)35)33(27)40(38,39)24-14-13-22-11-7-8-12-23(22)19-24/h4-14,19,25-27H,2-3,15-18,20H2,1H3,(H,34,35)/t25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.68 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59968860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).