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

C23H26N2O6S — CID 10647549

IUPAC(2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)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)/t17-,18+,20+/m1/s1
InChIKeyOVBWZPZKGQVVOG-HBFSDRIKSA-N
MW458.54 g/mol
LogP2.17
Rot. Bonds8

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

(2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10647549) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID10647549
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name(2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)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)/t17-,18+,20+/m1/s1
InChIKeyOVBWZPZKGQVVOG-HBFSDRIKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 10647549) is (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is COc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OVBWZPZKGQVVOG-HBFSDRIKSA-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)/t17-,18+,20+/m1/s1.
What are the key properties of (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-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 (2S,5R)-5-(2-hydroxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10647549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).