3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

C29H27N3O5 — CID 23647660

IUPAC3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36)
InChIKeyHIUGMXDAZTUBDD-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.23
Rot. Bonds9

About 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 23647660) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID23647660
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36)
InChIKeyHIUGMXDAZTUBDD-UHFFFAOYSA-N
XLogP5.23
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 23647660) is 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1.
What is the InChIKey of 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is HIUGMXDAZTUBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36).
What are the key properties of 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 497.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-methoxy-4-(phenylcarbamoylamino)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).