[(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C42H51FN8O6S — CID 159674965

About [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 159674965) has the molecular formula C42H51FN8O6S and a molecular weight of 814.99 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 159674965
• Molecular Formula: C42H51FN8O6S
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.36
• IUPAC Name: [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](CC(=O)CN2CCN(c3cc(-c4cc(F)ccc4O)nnc3N)CC2)C(C)(C)C)C1
• InChI: InChI=1S/C42H51FN8O6S/c1-24(27-7-9-28(10-8-27)38-25(2)45-23-58-38)46-40(55)36-19-31(57-26(3)52)22-51(36)41(56)33(42(4,5)6)18-30(53)21-49-13-15-50(16-14-49)35-20-34(47-48-39(35)44)32-17-29(43)11-12-37(32)54/h7-12,17,20,23-24,31,33,36,54H,13-16,18-19,21-22H2,1-6H3,(H2,44,48)(H,46,55)/t24-,31+,33+,36-/m0/s1
• InChIKey: MUMDXAMMFQFCPJ-MXVDZJBXSA-N
• XLogP: 5.16
• TPSA: 184.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 159674965) is [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](CC(=O)CN2CCN(c3cc(-c4cc(F)ccc4O)nnc3N)CC2)C(C)(C)C)C1.

What is the InChIKey of [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is MUMDXAMMFQFCPJ-MXVDZJBXSA-N. The full InChI is InChI=1S/C42H51FN8O6S/c1-24(27-7-9-28(10-8-27)38-25(2)45-23-58-38)46-40(55)36-19-31(57-26(3)52)22-51(36)41(56)33(42(4,5)6)18-30(53)21-49-13-15-50(16-14-49)35-20-34(47-48-39(35)44)32-17-29(43)11-12-37(32)54/h7-12,17,20,23-24,31,33,36,54H,13-16,18-19,21-22H2,1-6H3,(H2,44,48)(H,46,55)/t24-,31+,33+,36-/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

[(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 814.99 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 159674965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).