2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid

C27H29N3O6S — CID 57086612

IUPAC2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3CC(CC(=O)O)CN3S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C27H29N3O6S/c1-35-23-10-12-25(13-11-23)37(33,34)30-16-18(15-26(31)32)14-22(30)17-36-24-8-6-20(7-9-24)19-2-4-21(5-3-19)27(28)29/h2-13,18,22H,14-17H2,1H3,(H3,28,29)(H,31,32)/t18?,22-/m0/s1
InChIKeyZLTWVLQWIGKUHT-YSYXNDDBSA-N
MW523.61 g/mol
LogP3.58
Rot. Bonds10

About 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid

2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid (PubChem CID 57086612) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid
PubChem CID57086612
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3CC(CC(=O)O)CN3S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C27H29N3O6S/c1-35-23-10-12-25(13-11-23)37(33,34)30-16-18(15-26(31)32)14-22(30)17-36-24-8-6-20(7-9-24)19-2-4-21(5-3-19)27(28)29/h2-13,18,22H,14-17H2,1H3,(H3,28,29)(H,31,32)/t18?,22-/m0/s1
InChIKeyZLTWVLQWIGKUHT-YSYXNDDBSA-N
XLogP3.58
TPSA143.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.58
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

2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylpyrrolidin-3-yl]acetic acid
CID 57136944
2-[(3S,5S)-1-(2-aminoacetyl)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]pyrrolidin-3-yl]acetic acid
CID 70045732
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(ethylcarbamoyl)pyrrolidin-3-yl]acetic acid
CID 22863810
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-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
CID 22856466
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 57167624
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-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 57041194
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[2-(dimethylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57186593
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)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetate
CID 22856544

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid (CID 57086612) is 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3CC(CC(=O)O)CN3S(=O)(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid?
The InChIKey is ZLTWVLQWIGKUHT-YSYXNDDBSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-35-23-10-12-25(13-11-23)37(33,34)30-16-18(15-26(31)32)14-22(30)17-36-24-8-6-20(7-9-24)19-2-4-21(5-3-19)27(28)29/h2-13,18,22H,14-17H2,1H3,(H3,28,29)(H,31,32)/t18?,22-/m0/s1.
What are the key properties of 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid?
2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid has a molecular weight of 523.61 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57086612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).