N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C68H82N8O8S2 — CID 134582218

About N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 134582218) has the molecular formula C68H82N8O8S2 and a molecular weight of 1203.59 g/mol. Its IUPAC name is N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 134582218
• Molecular Formula: C68H82N8O8S2
• Molecular Weight: 1203.59 g/mol
• Exact Mass: 1202.57
• IUPAC Name: N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(C(C)C)N2Cc3ccc(OC4CC(C(=O)NC(C)c5ccc(-c6scnc6C)cc5C(C)(C)C)N(C(=O)C(C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)c(C(C)(C)C)c1
• InChI: InChI=1S/C68H82N8O8S2/c1-36(2)57(65(82)73-32-46(77)27-55(73)61(78)71-38(5)49-23-20-42(25-53(49)67(9,10)11)59-40(7)69-34-85-59)76-31-45-19-22-47(28-52(45)64(76)81)84-48-29-56(74(33-48)66(83)58(37(3)4)75-30-44-17-15-16-18-51(44)63(75)80)62(79)72-39(6)50-24-21-43(26-54(50)68(12,13)14)60-41(8)70-35-86-60/h15-26,28,34-39,46,48,55-58,77H,27,29-33H2,1-14H3,(H,71,78)(H,72,79)
• InChIKey: PZUDPQMUMKXSGT-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 194.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.59
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 134582218) is N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(C(C)C)N2Cc3ccc(OC4CC(C(=O)NC(C)c5ccc(-c6scnc6C)cc5C(C)(C)C)N(C(=O)C(C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)c(C(C)(C)C)c1.

What is the InChIKey of N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is PZUDPQMUMKXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82N8O8S2/c1-36(2)57(65(82)73-32-46(77)27-55(73)61(78)71-38(5)49-23-20-42(25-53(49)67(9,10)11)59-40(7)69-34-85-59)76-31-45-19-22-47(28-52(45)64(76)81)84-48-29-56(74(33-48)66(83)58(37(3)4)75-30-44-17-15-16-18-51(44)63(75)80)62(79)72-39(6)50-24-21-43(26-54(50)68(12,13)14)60-41(8)70-35-86-60/h15-26,28,34-39,46,48,55-58,77H,27,29-33H2,1-14H3,(H,71,78)(H,72,79).

What are the key properties of N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1203.59 g/mol, XLogP of 10.87, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[5-[5-[1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 134582218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).