3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid

C28H27FN4O5 — CID 22591754

IUPAC3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIInChI=1S/C28H27FN4O5/c29-21-9-4-8-19(12-21)24(15-26(35)36)32-27(37)20-13-25(34)33(17-20)23-11-5-10-22(14-23)31-28(38)30-16-18-6-2-1-3-7-18/h1-12,14,20,24H,13,15-17H2,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyGRQOJSITCKHWEP-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.83
Rot. Bonds9

About 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid

3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 22591754) has the molecular formula C28H27FN4O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID22591754
Molecular FormulaC28H27FN4O5
Molecular Weight518.55 g/mol
Exact Mass518.20
IUPAC Name3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIInChI=1S/C28H27FN4O5/c29-21-9-4-8-19(12-21)24(15-26(35)36)32-27(37)20-13-25(34)33(17-20)23-11-5-10-22(14-23)31-28(38)30-16-18-6-2-1-3-7-18/h1-12,14,20,24H,13,15-17H2,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyGRQOJSITCKHWEP-UHFFFAOYSA-N
XLogP3.83
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 22591754) is 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1.
What is the InChIKey of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is GRQOJSITCKHWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5/c29-21-9-4-8-19(12-21)24(15-26(35)36)32-27(37)20-13-25(34)33(17-20)23-11-5-10-22(14-23)31-28(38)30-16-18-6-2-1-3-7-18/h1-12,14,20,24H,13,15-17H2,(H,32,37)(H,35,36)(H2,30,31,38).
What are the key properties of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 518.55 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 22591754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).