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

C32H33N3O5 — CID 23647661

IUPAC3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C32H33N3O5/c1-21(2)25-7-4-5-9-27(25)33-32(39)34-28-16-15-24(19-29(28)40-3)26-8-6-18-35(31(26)38)20-23-12-10-22(11-13-23)14-17-30(36)37/h4-13,15-16,18-19,21H,14,17,20H2,1-3H3,(H,36,37)(H2,33,34,39)
InChIKeyCFTAOGKUPPQDSX-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.36
Rot. Bonds10

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

3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 23647661) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID23647661
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C32H33N3O5/c1-21(2)25-7-4-5-9-27(25)33-32(39)34-28-16-15-24(19-29(28)40-3)26-8-6-18-35(31(26)38)20-23-12-10-22(11-13-23)14-17-30(36)37/h4-13,15-16,18-19,21H,14,17,20H2,1-3H3,(H,36,37)(H2,33,34,39)
InChIKeyCFTAOGKUPPQDSX-UHFFFAOYSA-N
XLogP6.36
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.36
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-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 23647661) is 3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of 3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is CFTAOGKUPPQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-21(2)25-7-4-5-9-27(25)33-32(39)34-28-16-15-24(19-29(28)40-3)26-8-6-18-35(31(26)38)20-23-12-10-22(11-13-23)14-17-30(36)37/h4-13,15-16,18-19,21H,14,17,20H2,1-3H3,(H,36,37)(H2,33,34,39).
What are the key properties of 3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[4-[[3-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.36, 10 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-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).