(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C45H50N8O6S — CID 170680546

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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 170680546) has the molecular formula C45H50N8O6S and a molecular weight of 831.01 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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: 170680546
• Molecular Formula: C45H50N8O6S
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.36
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@H](c2cc(OCCCN3C[C@@H]4C(c5cc6cc(-c7ccccc7O)nnc6[nH]5)[C@@H]4C3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H50N8O6S/c1-24(2)40(45(57)53-20-30(54)18-36(53)44(56)47-25(3)27-10-12-28(13-11-27)42-26(4)46-23-60-42)38-19-39(51-59-38)58-15-7-14-52-21-32-33(22-52)41(32)35-17-29-16-34(49-50-43(29)48-35)31-8-5-6-9-37(31)55/h5-6,8-13,16-17,19,23-25,30,32-33,36,40-41,54-55H,7,14-15,18,20-22H2,1-4H3,(H,47,56)(H,48,50)/t25-,30+,32-,33+,36-,40-,41?/m0/s1
• InChIKey: BWXYLAWMGYPALW-OCCGTRRISA-N
• XLogP: 6.44
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170680546) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@H](c2cc(OCCCN3C[C@@H]4C(c5cc6cc(-c7ccccc7O)nnc6[nH]5)[C@@H]4C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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 BWXYLAWMGYPALW-OCCGTRRISA-N. The full InChI is InChI=1S/C45H50N8O6S/c1-24(2)40(45(57)53-20-30(54)18-36(53)44(56)47-25(3)27-10-12-28(13-11-27)42-26(4)46-23-60-42)38-19-39(51-59-38)58-15-7-14-52-21-32-33(22-52)41(32)35-17-29-16-34(49-50-43(29)48-35)31-8-5-6-9-37(31)55/h5-6,8-13,16-17,19,23-25,30,32-33,36,40-41,54-55H,7,14-15,18,20-22H2,1-4H3,(H,47,56)(H,48,50)/t25-,30+,32-,33+,36-,40-,41?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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 831.01 g/mol, XLogP of 6.44, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[3-[(1S,5R)-6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]-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 170680546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).