methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride

C26H28ClN3O5 — CID 22856532

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3ccoc3)cc2)cc1
InChIInChI=1S/C26H27N3O5.ClH/c1-32-24(30)13-17-12-22(29(14-17)26(31)21-10-11-33-15-21)16-34-23-8-6-19(7-9-23)18-2-4-20(5-3-18)25(27)28;/h2-11,15,17,22H,12-14,16H2,1H3,(H3,27,28);1H/t17-,22-;/m0./s1
InChIKeyOXXCQUZDMJOGGW-ZLLYMXMVSA-N
MW497.98 g/mol
LogP4.13
Rot. Bonds8

About methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22856532) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride
PubChem CID22856532
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3ccoc3)cc2)cc1
InChIInChI=1S/C26H27N3O5.ClH/c1-32-24(30)13-17-12-22(29(14-17)26(31)21-10-11-33-15-21)16-34-23-8-6-19(7-9-23)18-2-4-20(5-3-18)25(27)28;/h2-11,15,17,22H,12-14,16H2,1H3,(H3,27,28);1H/t17-,22-;/m0./s1
InChIKeyOXXCQUZDMJOGGW-ZLLYMXMVSA-N
XLogP4.13
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.13
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)-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-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(ethylcarbamoyl)pyrrolidin-3-yl]acetic acid
CID 22863810
2-[(3S,5S)-1-(2-aminoacetyl)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]pyrrolidin-3-yl]acetic acid
CID 70045732
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-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
CID 22856466
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]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
CID 22863880
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate
CID 22856432
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-[(3S,5S)-1-[2-(azepin-1-yl)-2-oxoethyl]-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride (CID 22856532) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3ccoc3)cc2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride?
The InChIKey is OXXCQUZDMJOGGW-ZLLYMXMVSA-N. The full InChI is InChI=1S/C26H27N3O5.ClH/c1-32-24(30)13-17-12-22(29(14-17)26(31)21-10-11-33-15-21)16-34-23-8-6-19(7-9-23)18-2-4-20(5-3-18)25(27)28;/h2-11,15,17,22H,12-14,16H2,1H3,(H3,27,28);1H/t17-,22-;/m0./s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride?
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 497.98 g/mol, XLogP of 4.13, 8 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]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22856532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).