(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H70F3N7O13 — CID 122433003

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122433003) has the molecular formula C56H70F3N7O13 and a molecular weight of 1106.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122433003
• Molecular Formula: C56H70F3N7O13
• Molecular Weight: 1106.21 g/mol
• Exact Mass: 1105.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOc3ccc(N4C(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)C(C)(C)C)cc2)CC=N1
• InChI: InChI=1S/C56H70F3N7O13/c1-37-45(17-18-61-37)39-9-7-38(8-10-39)34-62-50(69)47-32-43(67)35-64(47)51(70)49(54(2,3)4)63-48(68)36-78-28-27-76-24-23-74-20-19-73-21-22-75-25-26-77-29-30-79-44-15-13-41(14-16-44)66-53(72)65(52(71)55(66,5)6)42-12-11-40(33-60)46(31-42)56(57,58)59/h7-16,18,31,43,47,49,67H,17,19-30,32,34-36H2,1-6H3,(H,62,69)(H,63,68)/t43-,47+,49-/m1/s1
• InChIKey: CDHKFHREMUDUNV-IZPUCZTISA-N
• XLogP: 5.82
• TPSA: 240.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.21
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122433003) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOc3ccc(N4C(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)C(C)(C)C)cc2)CC=N1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CDHKFHREMUDUNV-IZPUCZTISA-N. The full InChI is InChI=1S/C56H70F3N7O13/c1-37-45(17-18-61-37)39-9-7-38(8-10-39)34-62-50(69)47-32-43(67)35-64(47)51(70)49(54(2,3)4)63-48(68)36-78-28-27-76-24-23-74-20-19-73-21-22-75-25-26-77-29-30-79-44-15-13-41(14-16-44)66-53(72)65(52(71)55(66,5)6)42-12-11-40(33-60)46(31-42)56(57,58)59/h7-16,18,31,43,47,49,67H,17,19-30,32,34-36H2,1-6H3,(H,62,69)(H,63,68)/t43-,47+,49-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1106.21 g/mol, XLogP of 5.82, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122433003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).