(2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C43H46N8O6S — CID 169132680

About (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169132680) has the molecular formula C43H46N8O6S and a molecular weight of 802.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169132680
• Molecular Formula: C43H46N8O6S
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.33
• IUPAC Name: (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCNc3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)no2)C(C)C)cc1
• InChI: InChI=1S/C43H46N8O6S/c1-24(2)39(43(55)51-22-31(52)19-35(51)42(54)47-25(3)27-9-11-29(12-10-27)40-26(4)46-23-58-40)37-21-38(50-57-37)56-18-17-45-30-15-13-28(14-16-30)33-20-34(48-49-41(33)44)32-7-5-6-8-36(32)53/h5-16,20-21,23-25,31,35,39,45,52-53H,17-19,22H2,1-4H3,(H2,44,49)(H,47,54)/t25-,31+,35-,39?/m0/s1
• InChIKey: RIOPEVDMANVWHM-KPUUSWDCSA-N
• XLogP: 6.59
• TPSA: 201.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169132680) is (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCNc3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RIOPEVDMANVWHM-KPUUSWDCSA-N. The full InChI is InChI=1S/C43H46N8O6S/c1-24(2)39(43(55)51-22-31(52)19-35(51)42(54)47-25(3)27-9-11-29(12-10-27)40-26(4)46-23-58-40)37-21-38(50-57-37)56-18-17-45-30-15-13-28(14-16-30)33-20-34(48-49-41(33)44)32-7-5-6-8-36(32)53/h5-16,20-21,23-25,31,35,39,45,52-53H,17-19,22H2,1-4H3,(H2,44,49)(H,47,54)/t25-,31+,35-,39?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 802.96 g/mol, XLogP of 6.59, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]anilino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169132680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).