2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

C24H28N4O5 — CID 90801186

IUPAC2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCCCC(=O)N(C(Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O)n1ccc(C)c1
InChIInChI=1S/C24H28N4O5/c1-5-6-21(29)28(27-12-11-16(2)15-27)19(24(31)32)13-17-7-9-18(10-8-17)22-20(33-4)14-25-26(3)23(22)30/h7-12,14-15,19H,5-6,13H2,1-4H3,(H,31,32)
InChIKeyCLPDVOCOCDOXOB-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.53
Rot. Bonds9

About 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (PubChem CID 90801186) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
PubChem CID90801186
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCCCC(=O)N(C(Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O)n1ccc(C)c1
InChIInChI=1S/C24H28N4O5/c1-5-6-21(29)28(27-12-11-16(2)15-27)19(24(31)32)13-17-7-9-18(10-8-17)22-20(33-4)14-25-26(3)23(22)30/h7-12,14-15,19H,5-6,13H2,1-4H3,(H,31,32)
InChIKeyCLPDVOCOCDOXOB-UHFFFAOYSA-N
XLogP2.53
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11453608
(2S)-2-[[ethyl(naphthalen-1-yl)carbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11191247
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid
CID 11225370
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 11442887
(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11385630
(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352089
(2S)-2-amino-N'-diazenyl-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanimidamide
CID 143090983
(2S)-2-[(2,6-dichlorobenzenecarbothioyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid;2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 176713312
(2S)-2-[[2-(anilinomethyl)pyrrolidine-1-carbonyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352648
(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid
CID 175818735
ethyl 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)acetate
CID 114636536
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758

Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The IUPAC name of 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (CID 90801186) is 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is CCCC(=O)N(C(Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O)n1ccc(C)c1.
What is the InChIKey of 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The InChIKey is CLPDVOCOCDOXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-5-6-21(29)28(27-12-11-16(2)15-27)19(24(31)32)13-17-7-9-18(10-8-17)22-20(33-4)14-25-26(3)23(22)30/h7-12,14-15,19H,5-6,13H2,1-4H3,(H,31,32).
What are the key properties of 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 90801186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).