2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid

C24H24N4O4S — CID 22398077

IUPAC2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESO=CNC(Cc1nc(C2CCCN2C(=O)Cc2ccc(-c3ccccc3)cc2)ns1)C(=O)O
InChIInChI=1S/C24H24N4O4S/c29-15-25-19(24(31)32)14-21-26-23(27-33-21)20-7-4-12-28(20)22(30)13-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,19-20H,4,7,12-14H2,(H,25,29)(H,31,32)
InChIKeyJIJYRKHPTIMYDF-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.85
Rot. Bonds9

About 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid

2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid (PubChem CID 22398077) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid
PubChem CID22398077
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESO=CNC(Cc1nc(C2CCCN2C(=O)Cc2ccc(-c3ccccc3)cc2)ns1)C(=O)O
InChIInChI=1S/C24H24N4O4S/c29-15-25-19(24(31)32)14-21-26-23(27-33-21)20-7-4-12-28(20)22(30)13-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,19-20H,4,7,12-14H2,(H,25,29)(H,31,32)
InChIKeyJIJYRKHPTIMYDF-UHFFFAOYSA-N
XLogP2.85
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid?
The IUPAC name of 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid (CID 22398077) is 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid?
The canonical SMILES for 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid is O=CNC(Cc1nc(C2CCCN2C(=O)Cc2ccc(-c3ccccc3)cc2)ns1)C(=O)O.
What is the InChIKey of 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid?
The InChIKey is JIJYRKHPTIMYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c29-15-25-19(24(31)32)14-21-26-23(27-33-21)20-7-4-12-28(20)22(30)13-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,19-20H,4,7,12-14H2,(H,25,29)(H,31,32).
What are the key properties of 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid?
2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid has a molecular weight of 464.55 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-3-[3-[1-[2-(4-phenylphenyl)acetyl]pyrrolidin-2-yl]-1,2,4-thiadiazol-5-yl]propanoic acid is sourced from PubChem (CID 22398077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).