methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate

C27H27N3O4 — CID 22863880

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3ccccc3)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-33-25(31)16-21-15-23(30(27(21)32)22-5-3-2-4-6-22)17-34-24-13-11-19(12-14-24)18-7-9-20(10-8-18)26(28)29/h2-14,21,23H,15-17H2,1H3,(H3,28,29)/t21-,23-/m0/s1
InChIKeyYAZUTTCYOHKMPV-GMAHTHKFSA-N
MW457.53 g/mol
LogP4.00
Rot. Bonds8

About methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate (PubChem CID 22863880) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
PubChem CID22863880
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3ccccc3)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-33-25(31)16-21-15-23(30(27(21)32)22-5-3-2-4-6-22)17-34-24-13-11-19(12-14-24)18-7-9-20(10-8-18)26(28)29/h2-14,21,23H,15-17H2,1H3,(H3,28,29)/t21-,23-/m0/s1
InChIKeyYAZUTTCYOHKMPV-GMAHTHKFSA-N
XLogP4.00
TPSA105.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 22863856
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863757
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(ethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863759
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)-1-[2-(azepin-1-yl)-2-oxoethyl]-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863776
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57016650
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)-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
methyl 2-[(3S,5S)-1-benzyl-5-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]oxymethyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856578
methyl 2-[(3S,5S)-5-[[4-[(4-carbamimidoylbenzoyl)amino]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863682

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate (CID 22863880) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate?
The InChIKey is YAZUTTCYOHKMPV-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-33-25(31)16-21-15-23(30(27(21)32)22-5-3-2-4-6-22)17-34-24-13-11-19(12-14-24)18-7-9-20(10-8-18)26(28)29/h2-14,21,23H,15-17H2,1H3,(H3,28,29)/t21-,23-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate has a molecular weight of 457.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).