(2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C56H60N8O9S — CID 175667470

About (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 175667470) has the molecular formula C56H60N8O9S and a molecular weight of 1021.21 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 175667470
• Molecular Formula: C56H60N8O9S
• Molecular Weight: 1021.21 g/mol
• Exact Mass: 1020.42
• IUPAC Name: (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOc2ccc(-c3cccc4[nH]ncc34)cc2CN2CCN(C(=O)c3ccco3)CC2)c1
• InChI: InChI=1S/C56H60N8O9S/c1-35(2)51(64-32-40-8-4-5-9-44(40)54(64)67)56(69)63-33-42(65)28-47(63)53(66)57-29-39-14-13-38(52-36(3)58-34-74-52)27-50(39)73-25-23-70-22-24-72-48-16-15-37(43-10-6-11-46-45(43)30-59-60-46)26-41(48)31-61-17-19-62(20-18-61)55(68)49-12-7-21-71-49/h4-16,21,26-27,30,34-35,42,47,51,65H,17-20,22-25,28-29,31-33H2,1-3H3,(H,57,66)(H,59,60)/t42-,47+,51+/m1/s1
• InChIKey: MQOTXOOWIOCPNH-IYCLWVRSSA-N
• XLogP: 6.95
• TPSA: 195.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.21
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 175667470) is (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOc2ccc(-c3cccc4[nH]ncc34)cc2CN2CCN(C(=O)c3ccco3)CC2)c1.

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

The InChIKey is MQOTXOOWIOCPNH-IYCLWVRSSA-N. The full InChI is InChI=1S/C56H60N8O9S/c1-35(2)51(64-32-40-8-4-5-9-44(40)54(64)67)56(69)63-33-42(65)28-47(63)53(66)57-29-39-14-13-38(52-36(3)58-34-74-52)27-50(39)73-25-23-70-22-24-72-48-16-15-37(43-10-6-11-46-45(43)30-59-60-46)26-41(48)31-61-17-19-62(20-18-61)55(68)49-12-7-21-71-49/h4-16,21,26-27,30,34-35,42,47,51,65H,17-20,22-25,28-29,31-33H2,1-3H3,(H,57,66)(H,59,60)/t42-,47+,51+/m1/s1.

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

(2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1021.21 g/mol, XLogP of 6.95, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(1H-indazol-4-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175667470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).