(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid

C21H31NO3S2 — CID 44586819

IUPAC(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ccc(CCCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIInChI=1S/C21H31NO3S2/c1-14(2)17-8-6-16(7-9-17)5-4-12-27-19-11-10-18(21(24)25)22(19)20(23)15(3)13-26/h6-9,14-15,18-19,26H,4-5,10-13H2,1-3H3,(H,24,25)/t15-,18+,19+/m1/s1
InChIKeyPYESGOUFJMVZTF-MNEFBYGVSA-N
MW409.62 g/mol
LogP4.44
Rot. Bonds9

About (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid

(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid (PubChem CID 44586819) has the molecular formula C21H31NO3S2 and a molecular weight of 409.62 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid
PubChem CID44586819
Molecular FormulaC21H31NO3S2
Molecular Weight409.62 g/mol
Exact Mass409.17
IUPAC Name(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ccc(CCCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIInChI=1S/C21H31NO3S2/c1-14(2)17-8-6-16(7-9-17)5-4-12-27-19-11-10-18(21(24)25)22(19)20(23)15(3)13-26/h6-9,14-15,18-19,26H,4-5,10-13H2,1-3H3,(H,24,25)/t15-,18+,19+/m1/s1
InChIKeyPYESGOUFJMVZTF-MNEFBYGVSA-N
XLogP4.44
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zofenoprilat
CID 3034048
(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(phenethylthio)pyrrolidine-2-carboxylic acid
CID 44586760
(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(3-phenylpropylthio)pyrrolidine-2-carboxylic acid
CID 44586761
(2S,5S)-1-((S)-3-Mercapto-2-methyl-propionyl)-5-(3-methyl-benzylsulfanyl)-pyrrolidine-2-carboxylic acid
CID 44586820
(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103088
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103089
1-(3-Acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 44351448
(2S,4R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 12805601
(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid
CID 12805608
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
CID 15942736
1-[3-Acetylsulfanyl-4-(4-tert-butyl-phenyl)-4-oxo-butyryl]-pyrrolidine-2-carboxylic acid
CID 23337517
1-(3-Acetylsulfanyl-4-biphenyl-4-yl-4-oxo-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337578

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid (CID 44586819) is (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid is CC(C)c1ccc(CCCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1.
What is the InChIKey of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PYESGOUFJMVZTF-MNEFBYGVSA-N. The full InChI is InChI=1S/C21H31NO3S2/c1-14(2)17-8-6-16(7-9-17)5-4-12-27-19-11-10-18(21(24)25)22(19)20(23)15(3)13-26/h6-9,14-15,18-19,26H,4-5,10-13H2,1-3H3,(H,24,25)/t15-,18+,19+/m1/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid has a molecular weight of 409.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-[3-(4-propan-2-ylphenyl)propylsulfanyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44586819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).