2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid

C18H19N5O4 — CID 57262238

IUPAC2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cn1
InChIInChI=1S/C18H19N5O4/c19-17(20)15-8-21-14(7-22-15)10-1-3-13(4-2-10)27-9-12-5-11(6-16(24)25)18(26)23-12/h1-4,7-8,11-12H,5-6,9H2,(H3,19,20)(H,23,26)(H,24,25)/t11-,12-/m0/s1
InChIKeyXQHFGRNWWCIEPH-RYUDHWBXSA-N
MW369.38 g/mol
LogP0.79
Rot. Bonds7

About 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 57262238) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID57262238
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cn1
InChIInChI=1S/C18H19N5O4/c19-17(20)15-8-21-14(7-22-15)10-1-3-13(4-2-10)27-9-12-5-11(6-16(24)25)18(26)23-12/h1-4,7-8,11-12H,5-6,9H2,(H3,19,20)(H,23,26)(H,24,25)/t11-,12-/m0/s1
InChIKeyXQHFGRNWWCIEPH-RYUDHWBXSA-N
XLogP0.79
TPSA151.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
2-[(3S,5S)-5-[(7-carbamimidoyl-9,10-dihydrophenanthren-2-yl)oxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 56998147
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414
cyclohexylmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57104907
methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 173249972
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856421
methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57167841
methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856613
methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate
CID 22856348
1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride
CID 22867134
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 57262238) is 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cn1.
What is the InChIKey of 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is XQHFGRNWWCIEPH-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19N5O4/c19-17(20)15-8-21-14(7-22-15)10-1-3-13(4-2-10)27-9-12-5-11(6-16(24)25)18(26)23-12/h1-4,7-8,11-12H,5-6,9H2,(H3,19,20)(H,23,26)(H,24,25)/t11-,12-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 369.38 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57262238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).