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

C30H29N3O6 — CID 23647662

IUPAC3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1OC
InChIInChI=1S/C30H29N3O6/c1-38-26-8-4-3-7-24(26)31-30(37)32-25-15-14-22(18-27(25)39-2)23-6-5-17-33(29(23)36)19-21-11-9-20(10-12-21)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
InChIKeyZGVUZPIYOSOTEU-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.24
Rot. Bonds10

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

3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 23647662) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID23647662
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1OC
InChIInChI=1S/C30H29N3O6/c1-38-26-8-4-3-7-24(26)31-30(37)32-25-15-14-22(18-27(25)39-2)23-6-5-17-33(29(23)36)19-21-11-9-20(10-12-21)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
InChIKeyZGVUZPIYOSOTEU-UHFFFAOYSA-N
XLogP5.24
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 23647662) is 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is COc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1OC.
What is the InChIKey of 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is ZGVUZPIYOSOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-38-26-8-4-3-7-24(26)31-30(37)32-25-15-14-22(18-27(25)39-2)23-6-5-17-33(29(23)36)19-21-11-9-20(10-12-21)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37).
What are the key properties of 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 527.58 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).