(4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C49H54N6O7S2 — CID 155091328

About (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 155091328) has the molecular formula C49H54N6O7S2 and a molecular weight of 903.14 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 155091328
• Molecular Formula: C49H54N6O7S2
• Molecular Weight: 903.14 g/mol
• Exact Mass: 902.35
• IUPAC Name: (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)C4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)cc3)sc2c1
• InChI: InChI=1S/C49H54N6O7S2/c1-30(2)44(55-27-36-7-5-6-8-39(36)48(55)58)49(59)54-28-38(56)25-41(54)46(57)51-26-35-11-10-34(45-32(4)52-29-63-45)24-42(35)62-22-21-61-20-19-60-18-17-50-37-14-12-33(13-15-37)47-53-40-16-9-31(3)23-43(40)64-47/h5-16,23-24,29-30,38,41,44,50,56H,17-22,25-28H2,1-4H3,(H,51,57)/t38-,41?,44+/m1/s1
• InChIKey: VNNUDYNLVCRMPW-WJKXTPDSSA-N
• XLogP: 7.49
• TPSA: 155.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.14
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 155091328) is (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ccc2nc(-c3ccc(NCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)C4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)cc3)sc2c1.

What is the InChIKey of (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VNNUDYNLVCRMPW-WJKXTPDSSA-N. The full InChI is InChI=1S/C49H54N6O7S2/c1-30(2)44(55-27-36-7-5-6-8-39(36)48(55)58)49(59)54-28-38(56)25-41(54)46(57)51-26-35-11-10-34(45-32(4)52-29-63-45)24-42(35)62-22-21-61-20-19-60-18-17-50-37-14-12-33(13-15-37)47-53-40-16-9-31(3)23-43(40)64-47/h5-16,23-24,29-30,38,41,44,50,56H,17-22,25-28H2,1-4H3,(H,51,57)/t38-,41?,44+/m1/s1.

What are the key properties of (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 903.14 g/mol, XLogP of 7.49, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-hydroxy-N-[[2-[2-[2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155091328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).