(2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C98H110N20O17S2 — CID 169425752

About (2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169425752) has the molecular formula C98H110N20O17S2 and a molecular weight of 1904.21 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-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-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169425752
• Molecular Formula: C98H110N20O17S2
• Molecular Weight: 1904.21 g/mol
• Exact Mass: 1902.78
• IUPAC Name: (2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(=O)n(CCOc4cc(C(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)c3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(OCCO)nc3)c2)c(N)nn1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(=O)[nH]o2)C(C)C)cc1
• InChI: InChI=1S/C49H54N10O8S.C25H30N4O5S.C24H26N6O4/c1-28(2)45(49(63)58-25-36(60)19-40(58)48(62)53-29(3)32-11-13-33(14-12-32)46-30(4)51-26-68-46)42-21-43(56-67-42)65-18-17-57-23-34(15-16-44(57)61)31(5)59-24-35(22-52-59)38-20-39(54-55-47(38)50)37-9-7-8-10-41(37)66-27-64-6;1-13(2)22(20-10-21(31)28-34-20)25(33)29-11-18(30)9-19(29)24(32)27-14(3)16-5-7-17(8-6-16)23-15(4)26-12-35-23;1-16(17-7-8-23(26-12-17)33-10-9-31)30-14-18(13-27-30)20-11-21(28-29-24(20)25)19-5-3-4-6-22(19)34-15-32-2/h7-16,20-24,26,28-29,31,36,40,45,60H,17-19,25,27H2,1-6H3,(H2,50,55)(H,53,62);5-8,10,12-14,18-19,22,30H,9,11H2,1-4H3,(H,27,32)(H,28,31);3-8,11-14,16,31H,9-10,15H2,1-2H3,(H2,25,29)/t29-,31?,36+,40-,45?;14-,18+,19-,22?;/m00./s1
• InChIKey: HODWVIVXDQTFDU-FOYKNAEMSA-N
• XLogP: 12.35
• TPSA: 486.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1904.21
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-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-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169425752) is (2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-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-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-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-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(=O)n(CCOc4cc(C(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)c3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(OCCO)nc3)c2)c(N)nn1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(=O)[nH]o2)C(C)C)cc1.

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

The InChIKey is HODWVIVXDQTFDU-FOYKNAEMSA-N. The full InChI is InChI=1S/C49H54N10O8S.C25H30N4O5S.C24H26N6O4/c1-28(2)45(49(63)58-25-36(60)19-40(58)48(62)53-29(3)32-11-13-33(14-12-32)46-30(4)51-26-68-46)42-21-43(56-67-42)65-18-17-57-23-34(15-16-44(57)61)31(5)59-24-35(22-52-59)38-20-39(54-55-47(38)50)37-9-7-8-10-41(37)66-27-64-6;1-13(2)22(20-10-21(31)28-34-20)25(33)29-11-18(30)9-19(29)24(32)27-14(3)16-5-7-17(8-6-16)23-15(4)26-12-35-23;1-16(17-7-8-23(26-12-17)33-10-9-31)30-14-18(13-27-30)20-11-21(28-29-24(20)25)19-5-3-4-6-22(19)34-15-32-2/h7-16,20-24,26,28-29,31,36,40,45,60H,17-19,25,27H2,1-6H3,(H2,50,55)(H,53,62);5-8,10,12-14,18-19,22,30H,9,11H2,1-4H3,(H,27,32)(H,28,31);3-8,11-14,16,31H,9-10,15H2,1-2H3,(H2,25,29)/t29-,31?,36+,40-,45?;14-,18+,19-,22?;/m00./s1.

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

(2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1904.21 g/mol, XLogP of 12.35, 35 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[2-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-oxo-1-pyridinyl]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;2-[[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethanol;(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169425752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).