(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H78N6O10S — CID 170976283

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170976283) has the molecular formula C58H78N6O10S and a molecular weight of 1051.36 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170976283
• Molecular Formula: C58H78N6O10S
• Molecular Weight: 1051.36 g/mol
• Exact Mass: 1050.55
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(OCCOCCN3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C58H78N6O10S/c1-38-9-10-44(31-47(38)52-49(66)33-58(7,8)34-50(52)67)42-15-17-46(18-16-42)74-30-29-72-26-24-63-21-19-62(20-22-63)23-25-71-27-28-73-36-51(68)61-54(57(4,5)6)56(70)64-35-45(65)32-48(64)55(69)60-39(2)41-11-13-43(14-12-41)53-40(3)59-37-75-53/h9-18,31,37,39,45,48,54,65-66H,19-30,32-36H2,1-8H3,(H,60,69)(H,61,68)/t39-,45+,48-,54+/m0/s1
• InChIKey: JZRPDYOFXNKAQK-FHLKSMDOSA-N
• XLogP: 7.17
• TPSA: 192.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.36
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170976283) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2ccc(OCCOCCN3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1C1=C(O)CC(C)(C)CC1=O.

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

The InChIKey is JZRPDYOFXNKAQK-FHLKSMDOSA-N. The full InChI is InChI=1S/C58H78N6O10S/c1-38-9-10-44(31-47(38)52-49(66)33-58(7,8)34-50(52)67)42-15-17-46(18-16-42)74-30-29-72-26-24-63-21-19-62(20-22-63)23-25-71-27-28-73-36-51(68)61-54(57(4,5)6)56(70)64-35-45(65)32-48(64)55(69)60-39(2)41-11-13-43(14-12-41)53-40(3)59-37-75-53/h9-18,31,37,39,45,48,54,65-66H,19-30,32-36H2,1-8H3,(H,60,69)(H,61,68)/t39-,45+,48-,54+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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 1051.36 g/mol, XLogP of 7.17, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[2-[2-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]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 170976283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).