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

C29H28FN3O8S — CID 59079514

IUPAC3-[(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
SMILESO=C(O)CC[C@H]1C(=O)N2[C@@H](Cc3ccc(F)cc3)C(=O)N(CCC(=O)O)C[C@@H]2N1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H28FN3O8S/c30-21-8-5-18(6-9-21)15-24-28(38)31(14-13-27(36)37)17-25-32(24)29(39)23(11-12-26(34)35)33(25)42(40,41)22-10-7-19-3-1-2-4-20(19)16-22/h1-10,16,23-25H,11-15,17H2,(H,34,35)(H,36,37)/t23-,24-,25-/m0/s1
InChIKeyLQUMXCHCJUCBAP-SDHOMARFSA-N
MW597.62 g/mol
LogP2.30
Rot. Bonds10

About 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

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 (PubChem CID 59079514) has the molecular formula C29H28FN3O8S and a molecular weight of 597.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID59079514
Molecular FormulaC29H28FN3O8S
Molecular Weight597.62 g/mol
Exact Mass597.16
IUPAC Name3-[(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
SMILESO=C(O)CC[C@H]1C(=O)N2[C@@H](Cc3ccc(F)cc3)C(=O)N(CCC(=O)O)C[C@@H]2N1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H28FN3O8S/c30-21-8-5-18(6-9-21)15-24-28(38)31(14-13-27(36)37)17-25-32(24)29(39)23(11-12-26(34)35)33(25)42(40,41)22-10-7-19-3-1-2-4-20(19)16-22/h1-10,16,23-25H,11-15,17H2,(H,34,35)(H,36,37)/t23-,24-,25-/m0/s1
InChIKeyLQUMXCHCJUCBAP-SDHOMARFSA-N
XLogP2.30
TPSA152.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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)-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
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
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
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
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
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
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC[C@H]1C(=O)N2[C@@H](Cc3ccc(F)cc3)C(=O)N(CCC(=O)O)C[C@@H]2N1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is LQUMXCHCJUCBAP-SDHOMARFSA-N. The full InChI is InChI=1S/C29H28FN3O8S/c30-21-8-5-18(6-9-21)15-24-28(38)31(14-13-27(36)37)17-25-32(24)29(39)23(11-12-26(34)35)33(25)42(40,41)22-10-7-19-3-1-2-4-20(19)16-22/h1-10,16,23-25H,11-15,17H2,(H,34,35)(H,36,37)/t23-,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.62 g/mol, XLogP of 2.30, 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)-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 is sourced from PubChem (CID 59079514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).