(2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid

C30H25ClN4O4 — CID 10768817

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid
SMILESCc1nc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n2nc(Cl)ccc12
InChIInChI=1S/C30H25ClN4O4/c1-19-26-15-16-27(31)34-35(26)28(32-19)18-39-22-13-11-20(12-14-22)17-25(30(37)38)33-24-10-6-5-9-23(24)29(36)21-7-3-2-4-8-21/h2-16,25,33H,17-18H2,1H3,(H,37,38)/t25-/m0/s1
InChIKeyQRMSQFCEXYWKDA-VWLOTQADSA-N
MW541.01 g/mol
LogP5.61
Rot. Bonds10

About (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 10768817) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid
PubChem CID10768817
Molecular FormulaC30H25ClN4O4
Molecular Weight541.01 g/mol
Exact Mass540.16
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid
SMILESCc1nc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n2nc(Cl)ccc12
InChIInChI=1S/C30H25ClN4O4/c1-19-26-15-16-27(31)34-35(26)28(32-19)18-39-22-13-11-20(12-14-22)17-25(30(37)38)33-24-10-6-5-9-23(24)29(36)21-7-3-2-4-8-21/h2-16,25,33H,17-18H2,1H3,(H,37,38)/t25-/m0/s1
InChIKeyQRMSQFCEXYWKDA-VWLOTQADSA-N
XLogP5.61
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10578478
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoic acid
CID 10792674
(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10793522
(2S)-3-[4-[(E)-3-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoyl]oxyphenyl]-2-(2-methoxycarbonylanilino)propanoic acid
CID 145994226
2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 11526871
2-[[7-(4-Chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335681
2-[[6-(4-Chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335809
2-(2-Benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
CID 21700400
2-(2-Benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid
CID 49823168
2-(2-Benzoylanilino)-3-[4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methoxy]phenyl]propanoic acid
CID 49823171
(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxy-propanoic acid
CID 15957939
(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenyl-propanoic acid
CID 15957941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid (CID 10768817) is (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid is Cc1nc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n2nc(Cl)ccc12.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid?
The InChIKey is QRMSQFCEXYWKDA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25ClN4O4/c1-19-26-15-16-27(31)34-35(26)28(32-19)18-39-22-13-11-20(12-14-22)17-25(30(37)38)33-24-10-6-5-9-23(24)29(36)21-7-3-2-4-8-21/h2-16,25,33H,17-18H2,1H3,(H,37,38)/t25-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 541.01 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[(2-chloro-5-methylimidazo[1,5-b]pyridazin-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10768817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).