(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-oxobutanoic acid

C39H50FN11O9 — CID 155355516

IUPAC(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-oxobutanoic acid
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4cn(CC(=O)NCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(N)=O)nn4)CC3(C)C)nc12
InChIInChI=1S/C39H50FN11O9/c1-38(2,3)26-18-27(24-6-8-25(40)9-7-24)46-51-21-29(44-35(26)51)37(58)50-13-12-48(23-39(50,4)5)36(57)30-20-49(47-45-30)22-32(53)42-11-15-60-17-16-59-14-10-31(52)43-28(34(41)56)19-33(54)55/h6-9,18,20-21,28H,10-17,19,22-23H2,1-5H3,(H2,41,56)(H,42,53)(H,43,52)(H,54,55)/t28-/m0/s1
InChIKeyDSILUQAKISWCMF-NDEPHWFRSA-N
MW835.89 g/mol
LogP0.79
Rot. Bonds18

About (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-oxobutanoic acid

(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-oxobutanoic acid (PubChem CID 155355516) has the molecular formula C39H50FN11O9 and a molecular weight of 835.89 g/mol. Its IUPAC name is (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-oxobutanoic acid.

Molecular Properties

Compound Name(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-oxobutanoic acid
PubChem CID155355516
Molecular FormulaC39H50FN11O9
Molecular Weight835.89 g/mol
Exact Mass835.38
IUPAC Name(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-oxobutanoic acid
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4cn(CC(=O)NCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(N)=O)nn4)CC3(C)C)nc12
InChIInChI=1S/C39H50FN11O9/c1-38(2,3)26-18-27(24-6-8-25(40)9-7-24)46-51-21-29(44-35(26)51)37(58)50-13-12-48(23-39(50,4)5)36(57)30-20-49(47-45-30)22-32(53)42-11-15-60-17-16-59-14-10-31(52)43-28(34(41)56)19-33(54)55/h6-9,18,20-21,28H,10-17,19,22-23H2,1-5H3,(H2,41,56)(H,42,53)(H,43,52)(H,54,55)/t28-/m0/s1
InChIKeyDSILUQAKISWCMF-NDEPHWFRSA-N
XLogP0.79
TPSA258.57 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.89
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-oxobutanoic acid?
The IUPAC name of (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-oxobutanoic acid (CID 155355516) is (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-oxobutanoic acid.
What is the SMILES notation for (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-oxobutanoic acid?
The canonical SMILES for (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-oxobutanoic acid is CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4cn(CC(=O)NCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(N)=O)nn4)CC3(C)C)nc12.
What is the InChIKey of (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-oxobutanoic acid?
The InChIKey is DSILUQAKISWCMF-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H50FN11O9/c1-38(2,3)26-18-27(24-6-8-25(40)9-7-24)46-51-21-29(44-35(26)51)37(58)50-13-12-48(23-39(50,4)5)36(57)30-20-49(47-45-30)22-32(53)42-11-15-60-17-16-59-14-10-31(52)43-28(34(41)56)19-33(54)55/h6-9,18,20-21,28H,10-17,19,22-23H2,1-5H3,(H2,41,56)(H,42,53)(H,43,52)(H,54,55)/t28-/m0/s1.
What are the key properties of (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-oxobutanoic acid?
(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-oxobutanoic acid has a molecular weight of 835.89 g/mol, XLogP of 0.79, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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-oxobutanoic acid is sourced from PubChem (CID 155355516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).