3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

C29H26BrN3O5 — CID 23647663

IUPAC3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C29H26BrN3O5/c1-38-26-17-21(13-14-25(26)32-29(37)31-24-7-3-2-6-23(24)30)22-5-4-16-33(28(22)36)18-20-10-8-19(9-11-20)12-15-27(34)35/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,35)(H2,31,32,37)
InChIKeyOHOJPZUGJPTYSY-UHFFFAOYSA-N
MW576.45 g/mol
LogP6.00
Rot. Bonds9

About 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 23647663) has the molecular formula C29H26BrN3O5 and a molecular weight of 576.45 g/mol. Its IUPAC name is 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID23647663
Molecular FormulaC29H26BrN3O5
Molecular Weight576.45 g/mol
Exact Mass575.11
IUPAC Name3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C29H26BrN3O5/c1-38-26-17-21(13-14-25(26)32-29(37)31-24-7-3-2-6-23(24)30)22-5-4-16-33(28(22)36)18-20-10-8-19(9-11-20)12-15-27(34)35/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,35)(H2,31,32,37)
InChIKeyOHOJPZUGJPTYSY-UHFFFAOYSA-N
XLogP6.00
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.45
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 23647663) is 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1Br.
What is the InChIKey of 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is OHOJPZUGJPTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O5/c1-38-26-17-21(13-14-25(26)32-29(37)31-24-7-3-2-6-23(24)30)22-5-4-16-33(28(22)36)18-20-10-8-19(9-11-20)12-15-27(34)35/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,35)(H2,31,32,37).
What are the key properties of 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 576.45 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).