(2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C62H60FN7O10S2 — CID 135157233

About (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135157233) has the molecular formula C62H60FN7O10S2 and a molecular weight of 1146.33 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135157233
• Molecular Formula: C62H60FN7O10S2
• Molecular Weight: 1146.33 g/mol
• Exact Mass: 1145.38
• IUPAC Name: (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCC#Cc2cccc3c2C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2OCc2ccccc2)C3)c1
• InChI: InChI=1S/C62H60FN7O10S2/c1-38(2)54(69-33-44-13-7-8-17-48(44)59(69)74)61(76)68-35-47(71)31-50(68)57(72)65-32-43-19-18-42(56-39(3)66-37-82-56)29-52(43)79-27-26-78-25-24-77-23-10-16-41-14-9-15-45-34-70(60(75)53(41)45)55(58(73)67-62-64-22-28-81-62)49-30-46(63)20-21-51(49)80-36-40-11-5-4-6-12-40/h4-9,11-15,17-22,28-30,37-38,47,50,54-55,71H,23-27,31-36H2,1-3H3,(H,65,72)(H,64,67,73)/t47-,50+,54?,55?/m1/s1
• InChIKey: YTEOQGUWKKQGHX-GDIGKHQPSA-N
• XLogP: 8.35
• TPSA: 202.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.33
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 135157233) is (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCC#Cc2cccc3c2C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2OCc2ccccc2)C3)c1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is YTEOQGUWKKQGHX-GDIGKHQPSA-N. The full InChI is InChI=1S/C62H60FN7O10S2/c1-38(2)54(69-33-44-13-7-8-17-48(44)59(69)74)61(76)68-35-47(71)31-50(68)57(72)65-32-43-19-18-42(56-39(3)66-37-82-56)29-52(43)79-27-26-78-25-24-77-23-10-16-41-14-9-15-45-34-70(60(75)53(41)45)55(58(73)67-62-64-22-28-81-62)49-30-46(63)20-21-51(49)80-36-40-11-5-4-6-12-40/h4-9,11-15,17-22,28-30,37-38,47,50,54-55,71H,23-27,31-36H2,1-3H3,(H,65,72)(H,64,67,73)/t47-,50+,54?,55?/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[2-[3-[2-[1-(5-fluoro-2-phenylmethoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1146.33 g/mol, XLogP of 8.35, 22 rotatable bonds, 3 hydrogen bond donors, and 14 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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135157233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).