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

C27H27Cl2N3O5 — CID 11168754

IUPAC(2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cnn(C2CCCCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C27H27Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
InChIKeyDBJXGLINUURUNI-NRFANRHFSA-N
MW544.44 g/mol
LogP5.16
Rot. Bonds8

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

(2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 11168754) has the molecular formula C27H27Cl2N3O5 and a molecular weight of 544.44 g/mol. Its IUPAC name is (2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID11168754
Molecular FormulaC27H27Cl2N3O5
Molecular Weight544.44 g/mol
Exact Mass543.13
IUPAC Name(2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cnn(C2CCCCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C27H27Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
InChIKeyDBJXGLINUURUNI-NRFANRHFSA-N
XLogP5.16
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 55.16
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-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 11168754) is (2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is COc1cnn(C2CCCCC2)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-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is DBJXGLINUURUNI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 544.44 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 11168754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).