2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C64H75N5O10S — CID 159012032

About 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 159012032) has the molecular formula C64H75N5O10S and a molecular weight of 1106.40 g/mol. Its IUPAC name is 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 159012032
• Molecular Formula: C64H75N5O10S
• Molecular Weight: 1106.40 g/mol
• Exact Mass: 1105.52
• IUPAC Name: 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: CCN(c1cc(-c2ccc(OCCOCCOc3cc(-c4scnc4C)ccc3CCC(=O)C3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)cc(C(=O)CCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C64H75N5O10S/c1-8-67(49-23-25-76-26-24-49)55-33-48(32-54(42(55)6)57(71)22-20-52-40(4)31-41(5)66-62(52)73)44-15-18-51(19-16-44)78-29-27-77-28-30-79-59-34-46(61-43(7)65-38-80-61)14-13-45(59)17-21-58(72)56-35-50(70)37-68(56)64(75)60(39(2)3)69-36-47-11-9-10-12-53(47)63(69)74/h9-16,18-19,31-34,38-39,49-50,56,60,70H,8,17,20-30,35-37H2,1-7H3,(H,66,73)/t50-,56?,60+/m1/s1
• InChIKey: JSPPIQYWTZLUGV-AEACQYRCSA-N
• XLogP: 9.84
• TPSA: 180.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.40
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
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 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 159012032) is 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CCN(c1cc(-c2ccc(OCCOCCOc3cc(-c4scnc4C)ccc3CCC(=O)C3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)cc(C(=O)CCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is JSPPIQYWTZLUGV-AEACQYRCSA-N. The full InChI is InChI=1S/C64H75N5O10S/c1-8-67(49-23-25-76-26-24-49)55-33-48(32-54(42(55)6)57(71)22-20-52-40(4)31-41(5)66-62(52)73)44-15-18-51(19-16-44)78-29-27-77-28-30-79-59-34-46(61-43(7)65-38-80-61)14-13-45(59)17-21-58(72)56-35-50(70)37-68(56)64(75)60(39(2)3)69-36-47-11-9-10-12-53(47)63(69)74/h9-16,18-19,31-34,38-39,49-50,56,60,70H,8,17,20-30,35-37H2,1-7H3,(H,66,73)/t50-,56?,60+/m1/s1.

What are the key properties of 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 1106.40 g/mol, XLogP of 9.84, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(4R)-2-[3-[2-[2-[2-[4-[3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 159012032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).