4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid

C55H81FN12O16 — CID 155355538

IUPAC4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4cn(CC(=O)NCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CC(=O)O)C(N)=O)nn4)CC3(C)C)nc12
InChIInChI=1S/C55H81FN12O16/c1-54(2,3)41-33-42(39-8-10-40(56)11-9-39)63-68-36-44(61-51(41)68)53(76)67-16-15-65(38-55(67,4)5)52(75)45-35-66(64-62-45)37-48(71)58-13-6-7-46(69)59-14-18-78-20-22-80-24-26-82-28-30-84-32-31-83-29-27-81-25-23-79-21-19-77-17-12-47(70)60-43(50(57)74)34-49(72)73/h8-11,33,35-36,43H,6-7,12-32,34,37-38H2,1-5H3,(H2,57,74)(H,58,71)(H,59,69)(H,60,70)(H,72,73)
InChIKeyGLGPEVLSTLZHOB-UHFFFAOYSA-N
MW1185.32 g/mol
LogP0.78
Rot. Bonds40

About 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid

4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid (PubChem CID 155355538) has the molecular formula C55H81FN12O16 and a molecular weight of 1185.32 g/mol. Its IUPAC name is 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
PubChem CID155355538
Molecular FormulaC55H81FN12O16
Molecular Weight1185.32 g/mol
Exact Mass1184.59
IUPAC Name4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4cn(CC(=O)NCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CC(=O)O)C(N)=O)nn4)CC3(C)C)nc12
InChIInChI=1S/C55H81FN12O16/c1-54(2,3)41-33-42(39-8-10-40(56)11-9-39)63-68-36-44(61-51(41)68)53(76)67-16-15-65(38-55(67,4)5)52(75)45-35-66(64-62-45)37-48(71)58-13-6-7-46(69)59-14-18-78-20-22-80-24-26-82-28-30-84-32-31-83-29-27-81-25-23-79-21-19-77-17-12-47(70)60-43(50(57)74)34-49(72)73/h8-11,33,35-36,43H,6-7,12-32,34,37-38H2,1-5H3,(H2,57,74)(H,58,71)(H,59,69)(H,60,70)(H,72,73)
InChIKeyGLGPEVLSTLZHOB-UHFFFAOYSA-N
XLogP0.78
TPSA343.05 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.32
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3S,4R,5S)-N-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexyl]-2,3,4,5-tetrahydroxy-6-oxoheptanamide;2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]-N-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide;[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-4-amino-3-[3-[2-[2-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-4-oxobutanoate;methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
CID 162239166
2-[[3-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydrazinylidene-3-oxopropylidene]amino]-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide;[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-4-amino-3-[3-[2-(2-ethoxyethoxy)ethoxy]propanoylamino]-4-oxobutanoate
CID 157163215
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]hexanamide
CID 155536825
tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone
CID 157293439
[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone
CID 144817724
[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone
CID 160588427
2,2-dimethylpropyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 123231964
[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 170984602
azane;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 159591685
8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;3-[1-(3,3,4-trimethylpiperazin-1-yl)ethenyl]cyclobutane-1-carboxylic acid
CID 144817566
3-benzyl-1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,5-dimethylimidazolidin-4-one;3-tert-butyl-1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,5-dimethylimidazolidin-4-one;4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanenitrile
CID 161384346
4-[8-(1,1-difluoroethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyrimidin-5-ylmethanone
CID 160685631

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid (CID 155355538) is 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid is CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4cn(CC(=O)NCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CC(=O)O)C(N)=O)nn4)CC3(C)C)nc12.
What is the InChIKey of 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
The InChIKey is GLGPEVLSTLZHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81FN12O16/c1-54(2,3)41-33-42(39-8-10-40(56)11-9-39)63-68-36-44(61-51(41)68)53(76)67-16-15-65(38-55(67,4)5)52(75)45-35-66(64-62-45)37-48(71)58-13-6-7-46(69)59-14-18-78-20-22-80-24-26-82-28-30-84-32-31-83-29-27-81-25-23-79-21-19-77-17-12-47(70)60-43(50(57)74)34-49(72)73/h8-11,33,35-36,43H,6-7,12-32,34,37-38H2,1-5H3,(H2,57,74)(H,58,71)(H,59,69)(H,60,70)(H,72,73).
What are the key properties of 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?
4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid has a molecular weight of 1185.32 g/mol, XLogP of 0.78, 40 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]triazol-1-yl]acetyl]amino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 155355538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).