5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide

C48H58FN5O8 — CID 159842990

About 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide

5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide (PubChem CID 159842990) has the molecular formula C48H58FN5O8 and a molecular weight of 852.02 g/mol. Its IUPAC name is 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide
• PubChem CID: 159842990
• Molecular Formula: C48H58FN5O8
• Molecular Weight: 852.02 g/mol
• Exact Mass: 851.43
• IUPAC Name: 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCOC(CN(C(C)C)C5CC(Oc6ccc(F)c(C(=O)N[C@H]7CCC(=O)CC7=O)c6)C5)C4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C48H58FN5O8/c1-28(2)54(32-20-36(21-32)61-34-15-16-39(49)38(23-34)44(58)51-40-17-13-33(55)22-41(40)56)27-37-26-53(18-19-60-37)31-11-8-29(9-12-31)43(57)52-45-47(3,4)46(48(45,5)6)62-35-14-10-30(25-50)42(24-35)59-7/h8-12,14-16,23-24,28,32,36-37,40,45-46H,13,17-22,26-27H2,1-7H3,(H,51,58)(H,52,57)/t32?,36?,37?,40-,45?,46?/m0/s1
• InChIKey: NOXPCKQOVIASBZ-PVJKXYKCSA-N
• XLogP: 6.26
• TPSA: 159.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.02
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide?

The IUPAC name of 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide (CID 159842990) is 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide?

The canonical SMILES for 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCOC(CN(C(C)C)C5CC(Oc6ccc(F)c(C(=O)N[C@H]7CCC(=O)CC7=O)c6)C5)C4)cc3)C2(C)C)ccc1C#N.

What is the InChIKey of 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide?

The InChIKey is NOXPCKQOVIASBZ-PVJKXYKCSA-N. The full InChI is InChI=1S/C48H58FN5O8/c1-28(2)54(32-20-36(21-32)61-34-15-16-39(49)38(23-34)44(58)51-40-17-13-33(55)22-41(40)56)27-37-26-53(18-19-60-37)31-11-8-29(9-12-31)43(57)52-45-47(3,4)46(48(45,5)6)62-35-14-10-30(25-50)42(24-35)59-7/h8-12,14-16,23-24,28,32,36-37,40,45-46H,13,17-22,26-27H2,1-7H3,(H,51,58)(H,52,57)/t32?,36?,37?,40-,45?,46?/m0/s1.

What are the key properties of 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide?

5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide has a molecular weight of 852.02 g/mol, XLogP of 6.26, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide is sourced from PubChem (CID 159842990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).