4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid

C29H24ClN3O6 — CID 134323478

IUPAC4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
SMILESCOc1cn([C@@H](Cc2cccnc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C29H24ClN3O6/c1-17(34)22-10-7-20(30)13-23(22)24-14-27(35)33(16-26(24)39-2)25(12-18-4-3-11-31-15-18)28(36)32-21-8-5-19(6-9-21)29(37)38/h3-11,13-16,25H,12H2,1-2H3,(H,32,36)(H,37,38)/t25-/m0/s1
InChIKeyCPIMDHPOYRCBGX-VWLOTQADSA-N
MW545.98 g/mol
LogP4.90
Rot. Bonds9

About 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid (PubChem CID 134323478) has the molecular formula C29H24ClN3O6 and a molecular weight of 545.98 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
PubChem CID134323478
Molecular FormulaC29H24ClN3O6
Molecular Weight545.98 g/mol
Exact Mass545.14
IUPAC Name4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
SMILESCOc1cn([C@@H](Cc2cccnc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C29H24ClN3O6/c1-17(34)22-10-7-20(30)13-23(22)24-14-27(35)33(16-26(24)39-2)25(12-18-4-3-11-31-15-18)28(36)32-21-8-5-19(6-9-21)29(37)38/h3-11,13-16,25H,12H2,1-2H3,(H,32,36)(H,37,38)/t25-/m0/s1
InChIKeyCPIMDHPOYRCBGX-VWLOTQADSA-N
XLogP4.90
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.98
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid (CID 134323478) is 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid is COc1cn([C@@H](Cc2cccnc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
The InChIKey is CPIMDHPOYRCBGX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24ClN3O6/c1-17(34)22-10-7-20(30)13-23(22)24-14-27(35)33(16-26(24)39-2)25(12-18-4-3-11-31-15-18)28(36)32-21-8-5-19(6-9-21)29(37)38/h3-11,13-16,25H,12H2,1-2H3,(H,32,36)(H,37,38)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?
4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid has a molecular weight of 545.98 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-3-ylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 134323478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).