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

C80H128FN11O15 — CID 157163215

About 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

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 (PubChem CID 157163215) has the molecular formula C80H128FN11O15 and a molecular weight of 1502.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157163215
• Molecular Formula: C80H128FN11O15
• Molecular Weight: 1502.96 g/mol
• Exact Mass: 1501.96
• IUPAC Name: 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
• SMILES: CCOCCOCCOCCC(=O)N[C@@H](CC(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)C(N)=O.CCOCCOCCOCCOCCOCCNC(=O)C/N=C/C(=NN)C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1
• InChI: InChI=1S/C40H58FN9O8.C40H70N2O7/c1-7-54-16-17-56-20-21-58-23-22-57-19-18-55-15-12-44-35(51)26-43-25-33(46-42)37(52)48-13-14-49(40(5,6)28-48)38(53)34-27-50-36(45-34)31(39(2,3)4)24-32(47-50)29-8-10-30(41)11-9-29;1-7-46-21-22-48-24-23-47-20-17-36(43)42-35(38(41)45)26-37(44)49-30-15-18-39(5)29(25-30)11-12-31-33-14-13-32(28(4)10-8-9-27(2)3)40(33,6)19-16-34(31)39/h8-11,24-25,27H,7,12-23,26,28,42H2,1-6H3,(H,44,51);27-35H,7-26H2,1-6H3,(H2,41,45)(H,42,43)/b43-25+,46-33?;/t;28-,29?,30+,31?,32-,33?,34?,35+,39+,40-/m.1/s1
• InChIKey: TURQARONJOIDGP-QIQYYIIISA-N
• XLogP: 9.34
• TPSA: 322.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.96
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOCCOCCOCCC(=O)N[C@@H](CC(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)C(N)=O.CCOCCOCCOCCOCCOCCNC(=O)C/N=C/C(=NN)C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1.

What is the InChIKey of 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?

The InChIKey is TURQARONJOIDGP-QIQYYIIISA-N. The full InChI is InChI=1S/C40H58FN9O8.C40H70N2O7/c1-7-54-16-17-56-20-21-58-23-22-57-19-18-55-15-12-44-35(51)26-43-25-33(46-42)37(52)48-13-14-49(40(5,6)28-48)38(53)34-27-50-36(45-34)31(39(2,3)4)24-32(47-50)29-8-10-30(41)11-9-29;1-7-46-21-22-48-24-23-47-20-17-36(43)42-35(38(41)45)26-37(44)49-30-15-18-39(5)29(25-30)11-12-31-33-14-13-32(28(4)10-8-9-27(2)3)40(33,6)19-16-34(31)39/h8-11,24-25,27H,7,12-23,26,28,42H2,1-6H3,(H,44,51);27-35H,7-26H2,1-6H3,(H2,41,45)(H,42,43)/b43-25+,46-33?;/t;28-,29?,30+,31?,32-,33?,34?,35+,39+,40-/m.1/s1.

What are the key properties of 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?

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 has a molecular weight of 1502.96 g/mol, XLogP of 9.34, 42 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157163215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).