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

C43H49N9O6S — CID 146340178

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

(2S,4R)-1-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146340178) has the molecular formula C43H49N9O6S and a molecular weight of 819.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-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-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146340178
• Molecular Formula: C43H49N9O6S
• Molecular Weight: 819.99 g/mol
• Exact Mass: 819.35
• IUPAC Name: (2S,4R)-1-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)[C@H](C)COCCCCn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)on1
• InChI: InChI=1S/C43H49N9O6S/c1-25(23-57-16-8-7-15-51-21-31(20-46-51)34-19-35(48-49-41(34)44)33-9-5-6-10-37(33)54)39(38-17-26(2)50-58-38)43(56)52-22-32(53)18-36(52)42(55)47-27(3)29-11-13-30(14-12-29)40-28(4)45-24-59-40/h5-6,9-14,17,19-21,24-25,27,32,36,39,53-54H,7-8,15-16,18,22-23H2,1-4H3,(H2,44,49)(H,47,55)/t25-,27+,32-,36+,39+/m1/s1
• InChIKey: VWWVFMHMAMPTGR-PQJKACSKSA-N
• XLogP: 6.08
• TPSA: 207.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.99
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-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-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146340178) is (2S,4R)-1-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-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-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-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-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)[C@H](C)COCCCCn2cc(-c3cc(-c4ccccc4O)nnc3N)cn2)on1.

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

The InChIKey is VWWVFMHMAMPTGR-PQJKACSKSA-N. The full InChI is InChI=1S/C43H49N9O6S/c1-25(23-57-16-8-7-15-51-21-31(20-46-51)34-19-35(48-49-41(34)44)33-9-5-6-10-37(33)54)39(38-17-26(2)50-58-38)43(56)52-22-32(53)18-36(52)42(55)47-27(3)29-11-13-30(14-12-29)40-28(4)45-24-59-40/h5-6,9-14,17,19-21,24-25,27,32,36,39,53-54H,7-8,15-16,18,22-23H2,1-4H3,(H2,44,49)(H,47,55)/t25-,27+,32-,36+,39+/m1/s1.

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

(2S,4R)-1-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 819.99 g/mol, XLogP of 6.08, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S,3S)-4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]butoxy]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146340178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).