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

C47H60N10O6S — CID 170068324

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170068324) has the molecular formula C47H60N10O6S and a molecular weight of 893.13 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170068324
• Molecular Formula: C47H60N10O6S
• Molecular Weight: 893.13 g/mol
• Exact Mass: 892.44
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(CCOc3cc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)C)on3)C2)C[C@@H]1C
• InChI: InChI=1S/C47H60N10O6S/c1-28(2)43(47(61)57-26-35(58)21-39(57)46(60)50-30(4)32-11-13-33(14-12-32)44-31(5)49-27-64-44)41-23-42(53-63-41)62-20-19-54-16-15-34(25-54)55-17-18-56(29(3)24-55)38-22-37(51-52-45(38)48-6)36-9-7-8-10-40(36)59/h7-14,22-23,27-30,34-35,39,43,58-59H,15-21,24-26H2,1-6H3,(H,48,52)(H,50,60)/t29-,30-,34?,35+,39-,43+/m0/s1
• InChIKey: BDSXEYHIDSPNIH-YLNGNUENSA-N
• XLogP: 5.55
• TPSA: 185.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.13
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170068324) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(CCOc3cc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)C)on3)C2)C[C@@H]1C.

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

The InChIKey is BDSXEYHIDSPNIH-YLNGNUENSA-N. The full InChI is InChI=1S/C47H60N10O6S/c1-28(2)43(47(61)57-26-35(58)21-39(57)46(60)50-30(4)32-11-13-33(14-12-32)44-31(5)49-27-64-44)41-23-42(53-63-41)62-20-19-54-16-15-34(25-54)55-17-18-56(29(3)24-55)38-22-37(51-52-45(38)48-6)36-9-7-8-10-40(36)59/h7-14,22-23,27-30,34-35,39,43,58-59H,15-21,24-26H2,1-6H3,(H,48,52)(H,50,60)/t29-,30-,34?,35+,39-,43+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 893.13 g/mol, XLogP of 5.55, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[(3S)-4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]-3-methylpiperazin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170068324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).