methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate

C25H27N5O4 — CID 22856544

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C25H27N5O4/c1-33-23(31)11-16-10-21(30(14-16)25(32)20-12-28-29-13-20)15-34-22-8-6-18(7-9-22)17-2-4-19(5-3-17)24(26)27/h2-9,12-13,16,21H,10-11,14-15H2,1H3,(H3,26,27)(H,28,29)/t16-,21-/m0/s1
InChIKeyHIHHCYHYIBPXJI-KKSFZXQISA-N
MW461.52 g/mol
LogP2.83
Rot. Bonds8

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

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate (PubChem CID 22856544) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate
PubChem CID22856544
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C25H27N5O4/c1-33-23(31)11-16-10-21(30(14-16)25(32)20-12-28-29-13-20)15-34-22-8-6-18(7-9-22)17-2-4-19(5-3-17)24(26)27/h2-9,12-13,16,21H,10-11,14-15H2,1H3,(H3,26,27)(H,28,29)/t16-,21-/m0/s1
InChIKeyHIHHCYHYIBPXJI-KKSFZXQISA-N
XLogP2.83
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.83
H-Bond Donors ≤ 53
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]-1-(furan-3-carbonyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22856532
methyl 2-[(3S,5S)-1-(2-aminoacetyl)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 22868621
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]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
CID 22856466
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-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate
CID 22856432
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylpyrrolidin-3-yl]acetic acid
CID 57136944
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)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
CID 22863880
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-(4-cyanophenyl)phenoxy]methyl]-1-(dimethylcarbamoyl)pyrrolidin-3-yl]acetate
CID 57139424
2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 57086612

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate (CID 22856544) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)CN3C(=O)c3cn[nH]c3)cc2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate?
The InChIKey is HIHHCYHYIBPXJI-KKSFZXQISA-N. The full InChI is InChI=1S/C25H27N5O4/c1-33-23(31)11-16-10-21(30(14-16)25(32)20-12-28-29-13-20)15-34-22-8-6-18(7-9-22)17-2-4-19(5-3-17)24(26)27/h2-9,12-13,16,21H,10-11,14-15H2,1H3,(H3,26,27)(H,28,29)/t16-,21-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate has a molecular weight of 461.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 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-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).