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

C27H27Cl2N3O5 — CID 11555715

IUPAC(2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)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
InChIKeyAVPVBJWFJVXXIM-NRFANRHFSA-N
MW544.44 g/mol
LogP4.89
Rot. Bonds8

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

(2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 11555715) has the molecular formula C27H27Cl2N3O5 and a molecular weight of 544.44 g/mol. Its IUPAC name is (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID11555715
Molecular FormulaC27H27Cl2N3O5
Molecular Weight544.44 g/mol
Exact Mass543.13
IUPAC Name(2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)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
InChIKeyAVPVBJWFJVXXIM-NRFANRHFSA-N
XLogP4.89
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 11168754
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-hydroxyethyl)-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11272114
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-methyl-5-(morpholin-4-yl)-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11272553
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{5-methoxy-2-[2-(morpholin-4-yl)ethyl]-3-oxo-2,3-dihydropyridazin-4-yl}phenyl)propanoic acid
CID 11296107
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid
CID 11340507
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(2-hydroxyethoxy)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11341120
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{2-methyl-5-[2-(morpholin-4-yl)ethoxy]-3-oxo-2,3-dihydropyridazin-4-yl}phenyl)propanoic acid
CID 11387592
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-methoxy-3-oxo-2-phenyl-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid
CID 11512183
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid
CID 11547136
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(difluoromethoxy)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11555311
(2S)-3-[4-(5-amino-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 11568832
(2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 11569874

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 11555715) is (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O.
What is the InChIKey of (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is AVPVBJWFJVXXIM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)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-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 544.44 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(5-cyclohexyloxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 11555715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).