methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate

C26H27N5O4 — CID 22856578

IUPACmethyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C26H27N5O4/c1-34-24(32)14-20-13-21(31(26(20)33)15-17-5-3-2-4-6-17)16-35-23-12-11-22(29-30-23)18-7-9-19(10-8-18)25(27)28/h2-12,20-21H,13-16H2,1H3,(H3,27,28)/t20-,21-/m0/s1
InChIKeyAVTANHCIIPHZQD-SFTDATJTSA-N
MW473.53 g/mol
LogP2.79
Rot. Bonds9

About methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 22856578) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID22856578
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Namemethyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C26H27N5O4/c1-34-24(32)14-20-13-21(31(26(20)33)15-17-5-3-2-4-6-17)16-35-23-12-11-22(29-30-23)18-7-9-19(10-8-18)25(27)28/h2-12,20-21H,13-16H2,1H3,(H3,27,28)/t20-,21-/m0/s1
InChIKeyAVTANHCIIPHZQD-SFTDATJTSA-N
XLogP2.79
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
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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Related Compounds

methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22856569
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
CID 22863880
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetate
CID 22863836
methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863644
methyl 2-[(3S,5S)-5-[[4-[(4-carbamimidoylbenzoyl)amino]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863682
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate
CID 22863886
methyl 2-[(3S,5S)-1-[2-(azepin-1-yl)-2-oxoethyl]-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863776
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863722
2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57041758
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolidin-3-yl]acetate
CID 22868644
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-cyclohexylpropyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863754
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate (CID 22856578) is methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3Cc3ccccc3)nn2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is AVTANHCIIPHZQD-SFTDATJTSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-34-24(32)14-20-13-21(31(26(20)33)15-17-5-3-2-4-6-17)16-35-23-12-11-22(29-30-23)18-7-9-19(10-8-18)25(27)28/h2-12,20-21H,13-16H2,1H3,(H3,27,28)/t20-,21-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 473.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).