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

C27H32N4O5 — CID 22863886

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CC(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-35-25(33)15-21-14-22(31(27(21)34)16-24(32)30-12-2-3-13-30)17-36-23-10-8-19(9-11-23)18-4-6-20(7-5-18)26(28)29/h4-11,21-22H,2-3,12-17H2,1H3,(H3,28,29)/t21-,22-/m0/s1
InChIKeyOIKBIIPXQGOVTL-VXKWHMMOSA-N
MW492.58 g/mol
LogP2.42
Rot. Bonds9

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

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate (PubChem CID 22863886) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate
PubChem CID22863886
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CC(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-35-25(33)15-21-14-22(31(27(21)34)16-24(32)30-12-2-3-13-30)17-36-23-10-8-19(9-11-23)18-4-6-20(7-5-18)26(28)29/h4-11,21-22H,2-3,12-17H2,1H3,(H3,28,29)/t21-,22-/m0/s1
InChIKeyOIKBIIPXQGOVTL-VXKWHMMOSA-N
XLogP2.42
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolidin-3-yl]acetate
CID 22868644
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]-1-(3-cyclohexylpropyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863754
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-phenylpyrrolidin-3-yl]acetate
CID 22863880
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[2-(dimethylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57186593
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863850
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863849
methyl 3-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 22863856
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 57041194
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(dimethylcarbamoyl)phenyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate?
The IUPAC name of 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) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CC(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate?
The InChIKey is OIKBIIPXQGOVTL-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-35-25(33)15-21-14-22(31(27(21)34)16-24(32)30-12-2-3-13-30)17-36-23-10-8-19(9-11-23)18-4-6-20(7-5-18)26(28)29/h4-11,21-22H,2-3,12-17H2,1H3,(H3,28,29)/t21-,22-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate has a molecular weight of 492.58 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).