(2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid

C27H34N4O2S — CID 70666260

IUPAC(2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCc1c(CCN2CCC[C@H]2C(=O)O)cccc1-c1nsc(-c2ccc(CC(C)C)c(N)c2)n1
InChIInChI=1S/C27H34N4O2S/c1-4-21-18(12-14-31-13-6-9-24(31)27(32)33)7-5-8-22(21)25-29-26(34-30-25)20-11-10-19(15-17(2)3)23(28)16-20/h5,7-8,10-11,16-17,24H,4,6,9,12-15,28H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyUNFRWGDHTNMGPO-DEOSSOPVSA-N
MW478.66 g/mol
LogP5.31
Rot. Bonds9

About (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 70666260) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID70666260
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name(2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCc1c(CCN2CCC[C@H]2C(=O)O)cccc1-c1nsc(-c2ccc(CC(C)C)c(N)c2)n1
InChIInChI=1S/C27H34N4O2S/c1-4-21-18(12-14-31-13-6-9-24(31)27(32)33)7-5-8-22(21)25-29-26(34-30-25)20-11-10-19(15-17(2)3)23(28)16-20/h5,7-8,10-11,16-17,24H,4,6,9,12-15,28H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyUNFRWGDHTNMGPO-DEOSSOPVSA-N
XLogP5.31
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid (CID 70666260) is (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid is CCc1c(CCN2CCC[C@H]2C(=O)O)cccc1-c1nsc(-c2ccc(CC(C)C)c(N)c2)n1.
What is the InChIKey of (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UNFRWGDHTNMGPO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-4-21-18(12-14-31-13-6-9-24(31)27(32)33)7-5-8-22(21)25-29-26(34-30-25)20-11-10-19(15-17(2)3)23(28)16-20/h5,7-8,10-11,16-17,24H,4,6,9,12-15,28H2,1-3H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 478.66 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-[5-[3-amino-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70666260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).