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

C27H27N5O5 — CID 22591800

IUPAC3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccnc1
InChIInChI=1S/C27H27N5O5/c33-24-12-20(26(36)31-23(14-25(34)35)19-8-5-11-28-16-19)17-32(24)22-10-4-9-21(13-22)30-27(37)29-15-18-6-2-1-3-7-18/h1-11,13,16,20,23H,12,14-15,17H2,(H,31,36)(H,34,35)(H2,29,30,37)
InChIKeyOORCGJRAVZCRTO-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.09
Rot. Bonds9

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

3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22591800) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22591800
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccnc1
InChIInChI=1S/C27H27N5O5/c33-24-12-20(26(36)31-23(14-25(34)35)19-8-5-11-28-16-19)17-32(24)22-10-4-9-21(13-22)30-27(37)29-15-18-6-2-1-3-7-18/h1-11,13,16,20,23H,12,14-15,17H2,(H,31,36)(H,34,35)(H2,29,30,37)
InChIKeyOORCGJRAVZCRTO-UHFFFAOYSA-N
XLogP3.09
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22591800) is 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccnc1.
What is the InChIKey of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is OORCGJRAVZCRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c33-24-12-20(26(36)31-23(14-25(34)35)19-8-5-11-28-16-19)17-32(24)22-10-4-9-21(13-22)30-27(37)29-15-18-6-2-1-3-7-18/h1-11,13,16,20,23H,12,14-15,17H2,(H,31,36)(H,34,35)(H2,29,30,37).
What are the key properties of 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 501.54 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22591800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).