(2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C43H47N7O6S2 — CID 174227772

About (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174227772) has the molecular formula C43H47N7O6S2 and a molecular weight of 822.03 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174227772
• Molecular Formula: C43H47N7O6S2
• Molecular Weight: 822.03 g/mol
• Exact Mass: 821.30
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN[C@@H]3CCc4sc5nnc(-c6ccccc6O)cc5c4C3)no2)C(C)C)cc1
• InChI: InChI=1S/C43H47N7O6S2/c1-23(2)39(43(54)50-21-29(51)18-34(50)41(53)46-24(3)26-9-11-27(12-10-26)40-25(4)45-22-57-40)36-20-38(49-56-36)55-16-15-44-28-13-14-37-31(17-28)32-19-33(47-48-42(32)58-37)30-7-5-6-8-35(30)52/h5-12,19-20,22-24,28-29,34,39,44,51-52H,13-18,21H2,1-4H3,(H,46,53)/t24?,28-,29-,34+,39?/m1/s1
• InChIKey: LEAIPWDNJQPMFY-SMMRQONJSA-N
• XLogP: 6.59
• TPSA: 175.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.03
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
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)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174227772) is (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN[C@@H]3CCc4sc5nnc(-c6ccccc6O)cc5c4C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LEAIPWDNJQPMFY-SMMRQONJSA-N. The full InChI is InChI=1S/C43H47N7O6S2/c1-23(2)39(43(54)50-21-29(51)18-34(50)41(53)46-24(3)26-9-11-27(12-10-26)40-25(4)45-22-57-40)36-20-38(49-56-36)55-16-15-44-28-13-14-37-31(17-28)32-19-33(47-48-42(32)58-37)30-7-5-6-8-35(30)52/h5-12,19-20,22-24,28-29,34,39,44,51-52H,13-18,21H2,1-4H3,(H,46,53)/t24?,28-,29-,34+,39?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 822.03 g/mol, XLogP of 6.59, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[2-[[(6R)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-6-yl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174227772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).