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

C30H29N3O5 — CID 10097891

IUPAC3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
InChIKeyMOQBCMVOFUTVHS-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.54
Rot. Bonds9

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

3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 10097891) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID10097891
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
InChIKeyMOQBCMVOFUTVHS-UHFFFAOYSA-N
XLogP5.54
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.54
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-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 10097891) is 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is MOQBCMVOFUTVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)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-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 511.58 g/mol, XLogP of 5.54, 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-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 10097891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).