2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid

C24H29N3O6S — CID 57167624

IUPAC2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H29N3O6S/c1-34(31,32)12-2-11-27-20(13-19(24(27)30)14-22(28)29)15-33-21-9-7-17(8-10-21)16-3-5-18(6-4-16)23(25)26/h3-10,19-20H,2,11-15H2,1H3,(H3,25,26)(H,28,29)/t19-,20-/m0/s1
InChIKeyCXEIFEYBZHAISU-PMACEKPBSA-N
MW487.58 g/mol
LogP2.14
Rot. Bonds11

About 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 57167624) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID57167624
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H29N3O6S/c1-34(31,32)12-2-11-27-20(13-19(24(27)30)14-22(28)29)15-33-21-9-7-17(8-10-21)16-3-5-18(6-4-16)23(25)26/h3-10,19-20H,2,11-15H2,1H3,(H3,25,26)(H,28,29)/t19-,20-/m0/s1
InChIKeyCXEIFEYBZHAISU-PMACEKPBSA-N
XLogP2.14
TPSA150.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.14
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-(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-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863850
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]-1-(3-cyclohexylpropyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863754
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetate
CID 22863836
6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid
CID 57167448
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylpyrrolidin-3-yl]acetic acid
CID 57136944
2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid
CID 57016508
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate
CID 22863886
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 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid (CID 57167624) is 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is CXEIFEYBZHAISU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-34(31,32)12-2-11-27-20(13-19(24(27)30)14-22(28)29)15-33-21-9-7-17(8-10-21)16-3-5-18(6-4-16)23(25)26/h3-10,19-20H,2,11-15H2,1H3,(H3,25,26)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 487.58 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57167624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).