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

C₄₆H₅₄N₈O₆S — CID 169132651

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169132651) has the molecular formula C₄₆H₅₄N₈O₆S and a molecular weight of 847.06 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169132651
• Molecular Formula: C₄₆H₅₄N₈O₆S
• Molecular Weight: 847.06 g/mol
• Exact Mass: 846.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C46H54N8O6S/c1-28(30-11-13-32(14-12-30)41-29(2)47-27-61-41)48-43(58)38-23-34(55)25-54(38)45(59)42(46(3,4)5)49-40(57)26-52-19-21-53(22-20-52)33-17-15-31(16-18-33)36-24-37(50-51-44(36)60-6)35-9-7-8-10-39(35)56/h7-18,24,27-28,34,38,42,55-56H,19-23,25-26H2,1-6H3,(H,48,58)(H,49,57)/t28-,34+,38-,42+/m0/s1
• InChIKey: BNCPODMRWWEFKE-INBBZAOVSA-N
• XLogP: 5.45
• TPSA: 173.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169132651) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)cc1.

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

The InChIKey is BNCPODMRWWEFKE-INBBZAOVSA-N. The full InChI is InChI=1S/C46H54N8O6S/c1-28(30-11-13-32(14-12-30)41-29(2)47-27-61-41)48-43(58)38-23-34(55)25-54(38)45(59)42(46(3,4)5)49-40(57)26-52-19-21-53(22-20-52)33-17-15-31(16-18-33)36-24-37(50-51-44(36)60-6)35-9-7-8-10-39(35)56/h7-18,24,27-28,34,38,42,55-56H,19-23,25-26H2,1-6H3,(H,48,58)(H,49,57)/t28-,34+,38-,42+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 847.06 g/mol, XLogP of 5.45, 12 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-[[2-[4-[4-[6-(2-hydroxyphenyl)-3-methoxypyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169132651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169132651 — identifiers, structure, computed properties (public domain)

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