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

C22H24N2O6S — CID 10813185

IUPAC5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(O)cc2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIInChI=1S/C22H24N2O6S/c25-15-5-1-13(2-6-15)11-19(31)21(28)23-12-20(27)24-17(9-10-18(24)22(29)30)14-3-7-16(26)8-4-14/h1-8,17-19,25-26,31H,9-12H2,(H,23,28)(H,29,30)/t17?,18?,19-/m0/s1
InChIKeyIEHAKPYPXNBWGS-ACBHZAAOSA-N
MW444.51 g/mol
LogP1.87
Rot. Bonds7

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

5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10813185) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID10813185
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(O)cc2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIInChI=1S/C22H24N2O6S/c25-15-5-1-13(2-6-15)11-19(31)21(28)23-12-20(27)24-17(9-10-18(24)22(29)30)14-3-7-16(26)8-4-14/h1-8,17-19,25-26,31H,9-12H2,(H,23,28)(H,29,30)/t17?,18?,19-/m0/s1
InChIKeyIEHAKPYPXNBWGS-ACBHZAAOSA-N
XLogP1.87
TPSA127.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(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
1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 74994073
5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18928046
(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10502547
(2S,5R)-5-(2-methoxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10743060
1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 18928029
2-carbamoyl-5-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid
CID 69177759
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 19950960
2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 177460620
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 10813185) is 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(c2ccc(O)cc2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IEHAKPYPXNBWGS-ACBHZAAOSA-N. The full InChI is InChI=1S/C22H24N2O6S/c25-15-5-1-13(2-6-15)11-19(31)21(28)23-12-20(27)24-17(9-10-18(24)22(29)30)14-3-7-16(26)8-4-14/h1-8,17-19,25-26,31H,9-12H2,(H,23,28)(H,29,30)/t17?,18?,19-/m0/s1.
What are the key properties of 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10813185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).