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

C40H42N6O6S — CID 176898862

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176898862) has the molecular formula C40H42N6O6S and a molecular weight of 734.88 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176898862
• Molecular Formula: C40H42N6O6S
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.29
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(-c3cnnc(-c4ccccc4O)c3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C40H42N6O6S/c1-24-36(53-23-42-24)27-11-9-25(10-12-27)19-41-38(50)33-18-29(47)21-46(33)39(51)37(40(2,3)4)44-35(49)22-52-30-15-13-26(14-16-30)28-17-32(45-43-20-28)31-7-5-6-8-34(31)48/h5-17,20,23,29,33,37,47-48H,18-19,21-22H2,1-4H3,(H,41,50)(H,44,49)/t29-,33+,37-/m1/s1
• InChIKey: TYAHJGUFJNCWCY-MQUNAXSRSA-N
• XLogP: 5.14
• TPSA: 166.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176898862) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(-c3cnnc(-c4ccccc4O)c3)cc2)C(C)(C)C)cc1.

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

The InChIKey is TYAHJGUFJNCWCY-MQUNAXSRSA-N. The full InChI is InChI=1S/C40H42N6O6S/c1-24-36(53-23-42-24)27-11-9-25(10-12-27)19-41-38(50)33-18-29(47)21-46(33)39(51)37(40(2,3)4)44-35(49)22-52-30-15-13-26(14-16-30)28-17-32(45-43-20-28)31-7-5-6-8-34(31)48/h5-17,20,23,29,33,37,47-48H,18-19,21-22H2,1-4H3,(H,41,50)(H,44,49)/t29-,33+,37-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 734.88 g/mol, XLogP of 5.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176898862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).