(2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C40H50N8O6S — CID 166708151

About (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166708151) has the molecular formula C40H50N8O6S and a molecular weight of 770.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166708151
• Molecular Formula: C40H50N8O6S
• Molecular Weight: 770.96 g/mol
• Exact Mass: 770.36
• IUPAC Name: (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-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(NC(=O)CC2(O)CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C40H50N8O6S/c1-23(25-10-12-26(13-11-25)34-24(2)42-22-55-34)43-37(52)31-18-27(49)21-48(31)38(53)35(39(3,4)5)44-33(51)20-40(54)14-16-47(17-15-40)30-19-29(45-46-36(30)41)28-8-6-7-9-32(28)50/h6-13,19,22-23,27,31,35,49-50,54H,14-18,20-21H2,1-5H3,(H2,41,46)(H,43,52)(H,44,51)/t23?,27-,31+,35?/m1/s1
• InChIKey: UKDINYAKZIPAGX-RMTAWDIYSA-N
• XLogP: 3.95
• TPSA: 207.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.96
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166708151) is (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-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(NC(=O)CC2(O)CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1.

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

The InChIKey is UKDINYAKZIPAGX-RMTAWDIYSA-N. The full InChI is InChI=1S/C40H50N8O6S/c1-23(25-10-12-26(13-11-25)34-24(2)42-22-55-34)43-37(52)31-18-27(49)21-48(31)38(53)35(39(3,4)5)44-33(51)20-40(54)14-16-47(17-15-40)30-19-29(45-46-36(30)41)28-8-6-7-9-32(28)50/h6-13,19,22-23,27,31,35,49-50,54H,14-18,20-21H2,1-5H3,(H2,41,46)(H,43,52)(H,44,51)/t23?,27-,31+,35?/m1/s1.

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

(2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 770.96 g/mol, XLogP of 3.95, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166708151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).