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

C25H25Cl2N3O5 — CID 11569874

IUPAC(2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cnn(C(C)(C)C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H25Cl2N3O5/c1-25(2,3)30-23(32)20(19(35-4)13-28-30)15-10-8-14(9-11-15)12-18(24(33)34)29-22(31)21-16(26)6-5-7-17(21)27/h5-11,13,18H,12H2,1-4H3,(H,29,31)(H,33,34)/t18-/m0/s1
InChIKeyREHPALZXYSKONM-SFHVURJKSA-N
MW518.40 g/mol
LogP4.41
Rot. Bonds7

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

(2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 11569874) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID11569874
Molecular FormulaC25H25Cl2N3O5
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC Name(2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cnn(C(C)(C)C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H25Cl2N3O5/c1-25(2,3)30-23(32)20(19(35-4)13-28-30)15-10-8-14(9-11-15)12-18(24(33)34)29-22(31)21-16(26)6-5-7-17(21)27/h5-11,13,18H,12H2,1-4H3,(H,29,31)(H,33,34)/t18-/m0/s1
InChIKeyREHPALZXYSKONM-SFHVURJKSA-N
XLogP4.41
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 11569874) is (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is COc1cnn(C(C)(C)C)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-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is REHPALZXYSKONM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-25(2,3)30-23(32)20(19(35-4)13-28-30)15-10-8-14(9-11-15)12-18(24(33)34)29-22(31)21-16(26)6-5-7-17(21)27/h5-11,13,18H,12H2,1-4H3,(H,29,31)(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 518.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 11569874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).