5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C23H26N2O6S — CID 18928046

IUPAC5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CC(S)C(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2O)cc1
InChIInChI=1S/C23H26N2O6S/c1-31-15-8-6-14(7-9-15)12-20(32)22(28)24-13-21(27)25-17(10-11-18(25)23(29)30)16-4-2-3-5-19(16)26/h2-9,17-18,20,26,32H,10-13H2,1H3,(H,24,28)(H,29,30)
InChIKeyOVBWZPZKGQVVOG-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.17
Rot. Bonds8

About 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 18928046) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID18928046
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CC(S)C(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2O)cc1
InChIInChI=1S/C23H26N2O6S/c1-31-15-8-6-14(7-9-15)12-20(32)22(28)24-13-21(27)25-17(10-11-18(25)23(29)30)16-4-2-3-5-19(16)26/h2-9,17-18,20,26,32H,10-13H2,1H3,(H,24,28)(H,29,30)
InChIKeyOVBWZPZKGQVVOG-UHFFFAOYSA-N
XLogP2.17
TPSA116.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-5-(2-methoxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10743060
1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 74994073
5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10813185
(2S)-5-(4-methylphenyl)-1-[2-[(3-phenyl-2-sulfanylpropanoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 15837678
(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 15837657
(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10502547
ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
CID 10770513
5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid
CID 57072381
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 19968180
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid
CID 67258668

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 18928046) is 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is COc1ccc(CC(S)C(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2O)cc1.
What is the InChIKey of 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OVBWZPZKGQVVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-31-15-8-6-14(7-9-15)12-20(32)22(28)24-13-21(27)25-17(10-11-18(25)23(29)30)16-4-2-3-5-19(16)26/h2-9,17-18,20,26,32H,10-13H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18928046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).