3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C27H26FN5O5 — CID 22591836

IUPAC3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cc(NC(=O)NCc3ccccc3)ccc2F)C1)c1cccnc1
InChIInChI=1S/C27H26FN5O5/c28-21-9-8-20(31-27(38)30-14-17-5-2-1-3-6-17)12-23(21)33-16-19(11-24(33)34)26(37)32-22(13-25(35)36)18-7-4-10-29-15-18/h1-10,12,15,19,22H,11,13-14,16H2,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyJJFHCAPNFVHLSR-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.23
Rot. Bonds9

About 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22591836) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22591836
Molecular FormulaC27H26FN5O5
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cc(NC(=O)NCc3ccccc3)ccc2F)C1)c1cccnc1
InChIInChI=1S/C27H26FN5O5/c28-21-9-8-20(31-27(38)30-14-17-5-2-1-3-6-17)12-23(21)33-16-19(11-24(33)34)26(37)32-22(13-25(35)36)18-7-4-10-29-15-18/h1-10,12,15,19,22H,11,13-14,16H2,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyJJFHCAPNFVHLSR-UHFFFAOYSA-N
XLogP3.23
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[3-(benzylcarbamoylamino)-4-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591835
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591846
3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591821
3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591797
3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid
CID 22591829
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
5-oxo-N-(pyridin-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188552
(3S)-1-(4-chlorophenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 796278
1-(3,5-difluorophenyl)-5-oxo-N-(1-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 51091421
1-(2-fluorophenyl)-N-[1-(3-fluoro-4-pyridinyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 166181824
1-(2-fluorophenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 51175319

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22591836) is 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cc(NC(=O)NCc3ccccc3)ccc2F)C1)c1cccnc1.
What is the InChIKey of 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is JJFHCAPNFVHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5/c28-21-9-8-20(31-27(38)30-14-17-5-2-1-3-6-17)12-23(21)33-16-19(11-24(33)34)26(37)32-22(13-25(35)36)18-7-4-10-29-15-18/h1-10,12,15,19,22H,11,13-14,16H2,(H,32,37)(H,35,36)(H2,30,31,38).
What are the key properties of 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 519.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22591836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).