methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate

C29H29N3O6 — CID 22863856

IUPACmethyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3cccc(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C29H29N3O6/c1-36-26(33)16-22-15-24(32(28(22)34)23-5-3-4-21(14-23)29(35)37-2)17-38-25-12-10-19(11-13-25)18-6-8-20(9-7-18)27(30)31/h3-14,22,24H,15-17H2,1-2H3,(H3,30,31)/t22-,24-/m0/s1
InChIKeyRAJIHRGGWOHDER-UPVQGACJSA-N
MW515.57 g/mol
LogP3.79
Rot. Bonds9

About methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 22863856) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID22863856
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Namemethyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3cccc(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C29H29N3O6/c1-36-26(33)16-22-15-24(32(28(22)34)23-5-3-4-21(14-23)29(35)37-2)17-38-25-12-10-19(11-13-25)18-6-8-20(9-7-18)27(30)31/h3-14,22,24H,15-17H2,1-2H3,(H3,30,31)/t22-,24-/m0/s1
InChIKeyRAJIHRGGWOHDER-UPVQGACJSA-N
XLogP3.79
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.79
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-[[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-phenylpyrrolidin-3-yl]acetate
CID 22863880
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)-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)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-phenylsulfanylethyl)pyrrolidin-3-yl]acetate
CID 22863836
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)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863850
methyl 2-[(5S,7S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-4-methoxy-1,2-dioxo-4-azaspiro[2.4]heptan-7-yl]acetate;hydrochloride
CID 22868639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 22863856) is methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3c3cccc(C(=O)OC)c3)cc2)cc1.
What is the InChIKey of methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is RAJIHRGGWOHDER-UPVQGACJSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-36-26(33)16-22-15-24(32(28(22)34)23-5-3-4-21(14-23)29(35)37-2)17-38-25-12-10-19(11-13-25)18-6-8-20(9-7-18)27(30)31/h3-14,22,24H,15-17H2,1-2H3,(H3,30,31)/t22-,24-/m0/s1.
What are the key properties of methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 515.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22863856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).