methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride

C20H26ClN5O5S — CID 22856466

IUPACmethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3S(C)(=O)=O)cc2)nc1
InChIInChI=1S/C20H25N5O5S.ClH/c1-29-18(26)8-13-7-16(25(11-13)31(2,27)28)12-30-17-5-3-14(4-6-17)20-23-9-15(10-24-20)19(21)22;/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H3,21,22);1H/t13-,16-;/m0./s1
InChIKeyMKASYPGHIGQOGY-LINSIKMZSA-N
MW483.98 g/mol
LogP1.44
Rot. Bonds8

About methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22856466) has the molecular formula C20H26ClN5O5S and a molecular weight of 483.98 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
PubChem CID22856466
Molecular FormulaC20H26ClN5O5S
Molecular Weight483.98 g/mol
Exact Mass483.13
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3S(C)(=O)=O)cc2)nc1
InChIInChI=1S/C20H25N5O5S.ClH/c1-29-18(26)8-13-7-16(25(11-13)31(2,27)28)12-30-17-5-3-14(4-6-17)20-23-9-15(10-24-20)19(21)22;/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H3,21,22);1H/t13-,16-;/m0./s1
InChIKeyMKASYPGHIGQOGY-LINSIKMZSA-N
XLogP1.44
TPSA148.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 51.44
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-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate
CID 22856432
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-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate
CID 22856544
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22856532
2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 57086612
2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(2-methoxyacetyl)pyrrolidin-3-yl]acetic acid
CID 57131969
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
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylpyrrolidin-3-yl]acetic acid
CID 57136944
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-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
CID 22863880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride (CID 22856466) is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3S(C)(=O)=O)cc2)nc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride?
The InChIKey is MKASYPGHIGQOGY-LINSIKMZSA-N. The full InChI is InChI=1S/C20H25N5O5S.ClH/c1-29-18(26)8-13-7-16(25(11-13)31(2,27)28)12-30-17-5-3-14(4-6-17)20-23-9-15(10-24-20)19(21)22;/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H3,21,22);1H/t13-,16-;/m0./s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride?
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 483.98 g/mol, XLogP of 1.44, 8 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-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22856466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).