3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C27H26FN5O4S — CID 22591797

IUPAC3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=S)NCc3ccc(F)cc3)c2)C1)c1cccnc1
InChIInChI=1S/C27H26FN5O4S/c28-20-8-6-17(7-9-20)14-30-27(38)31-21-4-1-5-22(12-21)33-16-19(11-24(33)34)26(37)32-23(13-25(35)36)18-3-2-10-29-15-18/h1-10,12,15,19,23H,11,13-14,16H2,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyIGJNHUOYUZMPSM-UHFFFAOYSA-N
MW535.60 g/mol
LogP3.39
Rot. Bonds9

About 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22591797) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22591797
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC Name3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=S)NCc3ccc(F)cc3)c2)C1)c1cccnc1
InChIInChI=1S/C27H26FN5O4S/c28-20-8-6-17(7-9-20)14-30-27(38)31-21-4-1-5-22(12-21)33-16-19(11-24(33)34)26(37)32-23(13-25(35)36)18-3-2-10-29-15-18/h1-10,12,15,19,23H,11,13-14,16H2,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyIGJNHUOYUZMPSM-UHFFFAOYSA-N
XLogP3.39
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591821
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591846
3-[[1-[3-(benzylcarbamoylamino)-4-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591835
3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591836
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
3-(3-fluorophenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 22591850
(3R)-1-(3-acetamidophenyl)-N-benzyl-5-oxopyrrolidine-3-carboxamide
CID 92727126
1-(3,5-difluorophenyl)-5-oxo-N-(1-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 51091421
1-(4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 6458569
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 20755214
methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995448

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22591797) is 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=S)NCc3ccc(F)cc3)c2)C1)c1cccnc1.
What is the InChIKey of 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is IGJNHUOYUZMPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c28-20-8-6-17(7-9-20)14-30-27(38)31-21-4-1-5-22(12-21)33-16-19(11-24(33)34)26(37)32-23(13-25(35)36)18-3-2-10-29-15-18/h1-10,12,15,19,23H,11,13-14,16H2,(H,32,37)(H,35,36)(H2,30,31,38).
What are the key properties of 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 535.60 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22591797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).