methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate

C21H26N4O5S — CID 22856504

IUPACmethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCOC)cc2)s1
InChIInChI=1S/C21H26N4O5S/c1-28-8-7-25-15(9-14(21(25)27)10-18(26)29-2)12-30-16-5-3-13(4-6-16)20-24-11-17(31-20)19(22)23/h3-6,11,14-15H,7-10,12H2,1-2H3,(H3,22,23)/t14-,15-/m0/s1
InChIKeyUBQWAWRDQAFBPU-GJZGRUSLSA-N
MW446.53 g/mol
LogP1.90
Rot. Bonds10

About methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate (PubChem CID 22856504) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate
PubChem CID22856504
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCOC)cc2)s1
InChIInChI=1S/C21H26N4O5S/c1-28-8-7-25-15(9-14(21(25)27)10-18(26)29-2)12-30-16-5-3-13(4-6-16)20-24-11-17(31-20)19(22)23/h3-6,11,14-15H,7-10,12H2,1-2H3,(H3,22,23)/t14-,15-/m0/s1
InChIKeyUBQWAWRDQAFBPU-GJZGRUSLSA-N
XLogP1.90
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-phenylsulfanylethyl)pyrrolidin-3-yl]acetate
CID 22863836
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate
CID 22856348
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-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863850
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)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-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863849
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-phenylpyrrolidin-3-yl]acetate
CID 22863880
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 57041194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate (CID 22856504) is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCOC)cc2)s1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is UBQWAWRDQAFBPU-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-28-8-7-25-15(9-14(21(25)27)10-18(26)29-2)12-30-16-5-3-13(4-6-16)20-24-11-17(31-20)19(22)23/h3-6,11,14-15H,7-10,12H2,1-2H3,(H3,22,23)/t14-,15-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 446.53 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).