[(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate

C44H55N9O6S — CID 159777226

About [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate

[(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate (PubChem CID 159777226) has the molecular formula C44H55N9O6S and a molecular weight of 838.05 g/mol. Its IUPAC name is [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate
• PubChem CID: 159777226
• Molecular Formula: C44H55N9O6S
• Molecular Weight: 838.05 g/mol
• Exact Mass: 837.40
• IUPAC Name: [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate
• SMILES: C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](OC(C)=O)CN1C(=O)C(NC(=O)CN1CCN(c2cc(-c3ccccc3OC(C)=O)nnc2N)CC1)C(C)(C)C
• InChI: InChI=1S/C44H55N9O6S/c1-26(31-13-15-32(16-14-31)40-28(3)46-25-60-40)47-27(2)36-21-33(58-29(4)54)23-53(36)43(57)41(44(6,7)8)48-39(56)24-51-17-19-52(20-18-51)37-22-35(49-50-42(37)45)34-11-9-10-12-38(34)59-30(5)55/h9-16,22,25-26,33,36,41,47H,2,17-21,23-24H2,1,3-8H3,(H2,45,50)(H,48,56)/t26-,33+,36-,41?/m0/s1
• InChIKey: NGXAALUYQHBQQN-DINJNVNOSA-N
• XLogP: 5.13
• TPSA: 185.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.05
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate (CID 159777226) is [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](OC(C)=O)CN1C(=O)C(NC(=O)CN1CCN(c2cc(-c3ccccc3OC(C)=O)nnc2N)CC1)C(C)(C)C.

What is the InChIKey of [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate?

The InChIKey is NGXAALUYQHBQQN-DINJNVNOSA-N. The full InChI is InChI=1S/C44H55N9O6S/c1-26(31-13-15-32(16-14-31)40-28(3)46-25-60-40)47-27(2)36-21-33(58-29(4)54)23-53(36)43(57)41(44(6,7)8)48-39(56)24-51-17-19-52(20-18-51)37-22-35(49-50-42(37)45)34-11-9-10-12-38(34)59-30(5)55/h9-16,22,25-26,33,36,41,47H,2,17-21,23-24H2,1,3-8H3,(H2,45,50)(H,48,56)/t26-,33+,36-,41?/m0/s1.

What are the key properties of [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate?

[(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate has a molecular weight of 838.05 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[2-[[2-[4-[6-(2-acetyloxyphenyl)-3-aminopyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 159777226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).