(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C58H82N8O14S2 — CID 164753963

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 164753963) has the molecular formula C58H82N8O14S2 and a molecular weight of 1179.47 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 164753963
• Molecular Formula: C58H82N8O14S2
• Molecular Weight: 1179.47 g/mol
• Exact Mass: 1178.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCOCCOCCOCCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C58H82N8O14S2/c1-35-49(81-33-61-35)39-11-13-41(29-59-53(71)45-27-43(69)31-65(45)55(73)51(57(5,6)7)63-37(3)67)47(25-39)79-23-21-77-19-17-75-15-16-76-18-20-78-22-24-80-48-26-40(50-36(2)62-34-82-50)12-14-42(48)30-60-54(72)46-28-44(70)32-66(46)56(74)52(58(8,9)10)64-38(4)68/h11-14,25-26,33-34,43-46,51-52,69-70H,15-24,27-32H2,1-10H3,(H,59,71)(H,60,72)(H,63,67)(H,64,68)/t43-,44-,45+,46+,51-,52-/m1/s1
• InChIKey: DSTSTFMNTAAWRS-DEYDLUNASA-N
• XLogP: 4.33
• TPSA: 278.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 164753963) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCOCCOCCOCCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is DSTSTFMNTAAWRS-DEYDLUNASA-N. The full InChI is InChI=1S/C58H82N8O14S2/c1-35-49(81-33-61-35)39-11-13-41(29-59-53(71)45-27-43(69)31-65(45)55(73)51(57(5,6)7)63-37(3)67)47(25-39)79-23-21-77-19-17-75-15-16-76-18-20-78-22-24-80-48-26-40(50-36(2)62-34-82-50)12-14-42(48)30-60-54(72)46-28-44(70)32-66(46)56(74)52(58(8,9)10)64-38(4)68/h11-14,25-26,33-34,43-46,51-52,69-70H,15-24,27-32H2,1-10H3,(H,59,71)(H,60,72)(H,63,67)(H,64,68)/t43-,44-,45+,46+,51-,52-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1179.47 g/mol, XLogP of 4.33, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 164753963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).