(2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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

C59H60FN5O11S — CID 135175132

About (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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 135175132) has the molecular formula C59H60FN5O11S and a molecular weight of 1066.22 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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: 135175132
• Molecular Formula: C59H60FN5O11S
• Molecular Weight: 1066.22 g/mol
• Exact Mass: 1065.40
• IUPAC Name: (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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(OCCOCCOCC#Cc2cccc3c2C(=O)N(C(c2cc(F)ccc2OCc2ccccc2)C(O)O)C3)c1
• InChI: InChI=1S/C59H60FN5O11S/c1-36(2)52(64-31-42-13-7-8-17-46(42)56(64)68)58(70)63-33-45(66)29-48(63)55(67)61-30-41-19-18-40(54-37(3)62-35-77-54)27-50(41)75-26-25-74-24-23-73-22-10-16-39-14-9-15-43-32-65(57(69)51(39)43)53(59(71)72)47-28-44(60)20-21-49(47)76-34-38-11-5-4-6-12-38/h4-9,11-15,17-21,27-28,35-36,45,48,52-53,59,66,71-72H,22-26,29-34H2,1-3H3,(H,61,67)/t45-,48+,52+,53?/m1/s1
• InChIKey: PNNJVTFSYSGQCS-WAKMXUHCSA-N
• XLogP: 6.57
• TPSA: 200.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.22
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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 135175132) is (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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(OCCOCCOCC#Cc2cccc3c2C(=O)N(C(c2cc(F)ccc2OCc2ccccc2)C(O)O)C3)c1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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 PNNJVTFSYSGQCS-WAKMXUHCSA-N. The full InChI is InChI=1S/C59H60FN5O11S/c1-36(2)52(64-31-42-13-7-8-17-46(42)56(64)68)58(70)63-33-45(66)29-48(63)55(67)61-30-41-19-18-40(54-37(3)62-35-77-54)27-50(41)75-26-25-74-24-23-73-22-10-16-39-14-9-15-43-32-65(57(69)51(39)43)53(59(71)72)47-28-44(60)20-21-49(47)76-34-38-11-5-4-6-12-38/h4-9,11-15,17-21,27-28,35-36,45,48,52-53,59,66,71-72H,22-26,29-34H2,1-3H3,(H,61,67)/t45-,48+,52+,53?/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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 1066.22 g/mol, XLogP of 6.57, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2,2-dihydroxyethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]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 135175132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).