methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate

C22H29N5O5S — CID 22856432

IUPACmethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3S(=O)(=O)N(C)C)cc2)nc1
InChIInChI=1S/C22H29N5O5S/c1-26(2)33(29,30)27-13-15(11-21(28)31-3)10-18(27)14-32-19-7-4-16(5-8-19)20-9-6-17(12-25-20)22(23)24/h4-9,12,15,18H,10-11,13-14H2,1-3H3,(H3,23,24)/t15-,18-/m0/s1
InChIKeyPKFHIKQYNKYCKW-YJBOKZPZSA-N
MW475.57 g/mol
LogP1.47
Rot. Bonds9

About methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate (PubChem CID 22856432) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate
PubChem CID22856432
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3S(=O)(=O)N(C)C)cc2)nc1
InChIInChI=1S/C22H29N5O5S/c1-26(2)33(29,30)27-13-15(11-21(28)31-3)10-18(27)14-32-19-7-4-16(5-8-19)20-9-6-17(12-25-20)22(23)24/h4-9,12,15,18H,10-11,13-14H2,1-3H3,(H3,23,24)/t15-,18-/m0/s1
InChIKeyPKFHIKQYNKYCKW-YJBOKZPZSA-N
XLogP1.47
TPSA138.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.47
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-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
CID 22856466
2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid
CID 57131969
methyl 2-[(3S,5S)-1-(2-aminoacetyl)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 22868621
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate
CID 22856544
2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 57086612
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22856532
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylpyrrolidin-3-yl]acetic acid
CID 57136944
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
2-[(3S,5S)-1-(2-aminoacetyl)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]pyrrolidin-3-yl]acetic acid
CID 70045732
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-(ethylcarbamoyl)pyrrolidin-3-yl]acetic acid
CID 22863810
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate (CID 22856432) is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3S(=O)(=O)N(C)C)cc2)nc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate?
The InChIKey is PKFHIKQYNKYCKW-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-26(2)33(29,30)27-13-15(11-21(28)31-3)10-18(27)14-32-19-7-4-16(5-8-19)20-9-6-17(12-25-20)22(23)24/h4-9,12,15,18H,10-11,13-14H2,1-3H3,(H3,23,24)/t15-,18-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate has a molecular weight of 475.57 g/mol, XLogP of 1.47, 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)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).