1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C45H53N9O4S — CID 169132618

About 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169132618) has the molecular formula C45H53N9O4S and a molecular weight of 816.05 g/mol. Its IUPAC name is 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169132618
• Molecular Formula: C45H53N9O4S
• Molecular Weight: 816.05 g/mol
• Exact Mass: 815.39
• IUPAC Name: 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)CN2CCN(c3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H53N9O4S/c1-28(30-12-14-32(15-13-30)40-29(2)47-27-59-40)48-43(57)37-10-8-20-54(37)44(58)41(45(3,4)5)49-39(56)26-52-21-23-53(24-22-52)33-18-16-31(17-19-33)35-25-36(50-51-42(35)46)34-9-6-7-11-38(34)55/h6-7,9,11-19,25,27-28,37,41,55H,8,10,20-24,26H2,1-5H3,(H2,46,51)(H,48,57)(H,49,56)
• InChIKey: XBYKYMCTOOYOPU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.05
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169132618) is 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)CN2CCN(c3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XBYKYMCTOOYOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O4S/c1-28(30-12-14-32(15-13-30)40-29(2)47-27-59-40)48-43(57)37-10-8-20-54(37)44(58)41(45(3,4)5)49-39(56)26-52-21-23-53(24-22-52)33-18-16-31(17-19-33)35-25-36(50-51-42(35)46)34-9-6-7-11-38(34)55/h6-7,9,11-19,25,27-28,37,41,55H,8,10,20-24,26H2,1-5H3,(H2,46,51)(H,48,57)(H,49,56).

What are the key properties of 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 816.05 g/mol, XLogP of 6.05, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169132618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).