(2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C23H26N2O4S — CID 11796697

IUPAC(2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1[C@@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-15-7-5-6-10-17(15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-8-3-2-4-9-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19-,20-/m0/s1
InChIKeyWRLCVWPYCWOFQU-UFYCRDLUSA-N
MW426.54 g/mol
LogP2.77
Rot. Bonds7

About (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 11796697) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID11796697
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1[C@@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-15-7-5-6-10-17(15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-8-3-2-4-9-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19-,20-/m0/s1
InChIKeyWRLCVWPYCWOFQU-UFYCRDLUSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 11796697) is (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1[C@@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1.
What is the InChIKey of (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WRLCVWPYCWOFQU-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-7-5-6-10-17(15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-8-3-2-4-9-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19-,20-/m0/s1.
What are the key properties of (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11796697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).