(2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C28H23Cl2N3O5 — CID 11678416

IUPAC(2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C28H23Cl2N3O5/c1-38-23-15-31-33(16-18-6-3-2-4-7-18)27(35)24(23)19-12-10-17(11-13-19)14-22(28(36)37)32-26(34)25-20(29)8-5-9-21(25)30/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,36,37)/t22-/m0/s1
InChIKeyDBTSBWISHCYWLW-QFIPXVFZSA-N
MW552.41 g/mol
LogP4.70
Rot. Bonds9

About (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 11678416) has the molecular formula C28H23Cl2N3O5 and a molecular weight of 552.41 g/mol. Its IUPAC name is (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID11678416
Molecular FormulaC28H23Cl2N3O5
Molecular Weight552.41 g/mol
Exact Mass551.10
IUPAC Name(2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C28H23Cl2N3O5/c1-38-23-15-31-33(16-18-6-3-2-4-7-18)27(35)24(23)19-12-10-17(11-13-19)14-22(28(36)37)32-26(34)25-20(29)8-5-9-21(25)30/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,36,37)/t22-/m0/s1
InChIKeyDBTSBWISHCYWLW-QFIPXVFZSA-N
XLogP4.70
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 11678416) is (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is COc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is DBTSBWISHCYWLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H23Cl2N3O5/c1-38-23-15-31-33(16-18-6-3-2-4-7-18)27(35)24(23)19-12-10-17(11-13-19)14-22(28(36)37)32-26(34)25-20(29)8-5-9-21(25)30/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,36,37)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 552.41 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 11678416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).