4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide

C48H59FN6O8 — CID 156550800

IUPAC4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
SMILESCOCCN(C[C@H]1CN(c2ccc(C(=O)NC3C(C)(C)C(Oc4cc(C)c(C#N)c(C)c4)C3(C)C)cc2)CCO1)C1CC(Oc2ccc(C(=O)N[C@@H]3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C48H59FN6O8/c1-28-20-34(21-29(2)38(28)25-50)63-46-47(3,4)45(48(46,5)6)53-42(57)30-8-10-31(11-9-30)54-17-19-61-36(26-54)27-55(16-18-60-7)32-22-35(23-32)62-33-12-13-37(39(49)24-33)43(58)51-40-14-15-41(56)52-44(40)59/h8-13,20-21,24,32,35-36,40,45-46H,14-19,22-23,26-27H2,1-7H3,(H,51,58)(H,53,57)(H,52,56,59)/t32?,35?,36-,40-,45?,46?/m1/s1
InChIKeyLPRUQAHADHCOQA-PXZJGFPQSA-N
MW867.03 g/mol
LogP5.22
Rot. Bonds15

About 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide

4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide (PubChem CID 156550800) has the molecular formula C48H59FN6O8 and a molecular weight of 867.03 g/mol. Its IUPAC name is 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
PubChem CID156550800
Molecular FormulaC48H59FN6O8
Molecular Weight867.03 g/mol
Exact Mass866.44
IUPAC Name4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
SMILESCOCCN(C[C@H]1CN(c2ccc(C(=O)NC3C(C)(C)C(Oc4cc(C)c(C#N)c(C)c4)C3(C)C)cc2)CCO1)C1CC(Oc2ccc(C(=O)N[C@@H]3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C48H59FN6O8/c1-28-20-34(21-29(2)38(28)25-50)63-46-47(3,4)45(48(46,5)6)53-42(57)30-8-10-31(11-9-30)54-17-19-61-36(26-54)27-55(16-18-60-7)32-22-35(23-32)62-33-12-13-37(39(49)24-33)43(58)51-40-14-15-41(56)52-44(40)59/h8-13,20-21,24,32,35-36,40,45-46H,14-19,22-23,26-27H2,1-7H3,(H,51,58)(H,53,57)(H,52,56,59)/t32?,35?,36-,40-,45?,46?/m1/s1
InChIKeyLPRUQAHADHCOQA-PXZJGFPQSA-N
XLogP5.22
TPSA171.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
The IUPAC name of 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide (CID 156550800) is 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide is COCCN(C[C@H]1CN(c2ccc(C(=O)NC3C(C)(C)C(Oc4cc(C)c(C#N)c(C)c4)C3(C)C)cc2)CCO1)C1CC(Oc2ccc(C(=O)N[C@@H]3CCC(=O)NC3=O)c(F)c2)C1.
What is the InChIKey of 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
The InChIKey is LPRUQAHADHCOQA-PXZJGFPQSA-N. The full InChI is InChI=1S/C48H59FN6O8/c1-28-20-34(21-29(2)38(28)25-50)63-46-47(3,4)45(48(46,5)6)53-42(57)30-8-10-31(11-9-30)54-17-19-61-36(26-54)27-55(16-18-60-7)32-22-35(23-32)62-33-12-13-37(39(49)24-33)43(58)51-40-14-15-41(56)52-44(40)59/h8-13,20-21,24,32,35-36,40,45-46H,14-19,22-23,26-27H2,1-7H3,(H,51,58)(H,53,57)(H,52,56,59)/t32?,35?,36-,40-,45?,46?/m1/s1.
What are the key properties of 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide has a molecular weight of 867.03 g/mol, XLogP of 5.22, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-(2-methoxyethyl)amino]cyclobutyl]oxy-N-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 156550800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).