methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate

C20H24N6O3 — CID 22856613

IUPACmethyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(N(C)C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cn2)cc1
InChIInChI=1S/C20H24N6O3/c1-26(11-15-7-14(20(28)25-15)8-18(27)29-2)17-10-23-16(9-24-17)12-3-5-13(6-4-12)19(21)22/h3-6,9-10,14-15H,7-8,11H2,1-2H3,(H3,21,22)(H,25,28)/t14-,15-/m0/s1
InChIKeyXZFHSKNGWOAURY-GJZGRUSLSA-N
MW396.45 g/mol
LogP0.93
Rot. Bonds7

About methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 22856613) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID22856613
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Namemethyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(N(C)C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cn2)cc1
InChIInChI=1S/C20H24N6O3/c1-26(11-15-7-14(20(28)25-15)8-18(27)29-2)17-10-23-16(9-24-17)12-3-5-13(6-4-12)19(21)22/h3-6,9-10,14-15H,7-8,11H2,1-2H3,(H3,21,22)(H,25,28)/t14-,15-/m0/s1
InChIKeyXZFHSKNGWOAURY-GJZGRUSLSA-N
XLogP0.93
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 22856613) is methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2cnc(N(C)C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cn2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is XZFHSKNGWOAURY-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-26(11-15-7-14(20(28)25-15)8-18(27)29-2)17-10-23-16(9-24-17)12-3-5-13(6-4-12)19(21)22/h3-6,9-10,14-15H,7-8,11H2,1-2H3,(H3,21,22)(H,25,28)/t14-,15-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 396.45 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).