1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C58H65F2N7O11S — CID 135175904

IUPAC1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C58H65F2N7O11S/c1-35-51(79-34-63-35)37-10-8-36(9-11-37)32-62-53(70)45-29-41(68)33-67(45)54(71)52(57(2,3)4)66-50(69)19-27-76-24-6-23-75-25-7-26-77-49-31-44-42(30-48(49)74-5)46(18-22-61-44)78-47-17-16-40(28-43(47)60)65-56(73)58(20-21-58)55(72)64-39-14-12-38(59)13-15-39/h8-18,22,28,30-31,34,41,45,52,68H,6-7,19-21,23-27,29,32-33H2,1-5H3,(H,62,70)(H,64,72)(H,65,73)(H,66,69)/t41-,45+,52-/m1/s1
InChIKeySCUZPTNDZHEHLB-ZWUDBOSPSA-N
MW1106.26 g/mol
LogP8.49
Rot. Bonds25

About 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 135175904) has the molecular formula C58H65F2N7O11S and a molecular weight of 1106.26 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID135175904
Molecular FormulaC58H65F2N7O11S
Molecular Weight1106.26 g/mol
Exact Mass1105.44
IUPAC Name1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C58H65F2N7O11S/c1-35-51(79-34-63-35)37-10-8-36(9-11-37)32-62-53(70)45-29-41(68)33-67(45)54(71)52(57(2,3)4)66-50(69)19-27-76-24-6-23-75-25-7-26-77-49-31-44-42(30-48(49)74-5)46(18-22-61-44)78-47-17-16-40(28-43(47)60)65-56(73)58(20-21-58)55(72)64-39-14-12-38(59)13-15-39/h8-18,22,28,30-31,34,41,45,52,68H,6-7,19-21,23-27,29,32-33H2,1-5H3,(H,62,70)(H,64,72)(H,65,73)(H,66,69)/t41-,45+,52-/m1/s1
InChIKeySCUZPTNDZHEHLB-ZWUDBOSPSA-N
XLogP8.49
TPSA228.87 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.26
LogP ≤ 58.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 135175904) is 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is SCUZPTNDZHEHLB-ZWUDBOSPSA-N. The full InChI is InChI=1S/C58H65F2N7O11S/c1-35-51(79-34-63-35)37-10-8-36(9-11-37)32-62-53(70)45-29-41(68)33-67(45)54(71)52(57(2,3)4)66-50(69)19-27-76-24-6-23-75-25-7-26-77-49-31-44-42(30-48(49)74-5)46(18-22-61-44)78-47-17-16-40(28-43(47)60)65-56(73)58(20-21-58)55(72)64-39-14-12-38(59)13-15-39/h8-18,22,28,30-31,34,41,45,52,68H,6-7,19-21,23-27,29,32-33H2,1-5H3,(H,62,70)(H,64,72)(H,65,73)(H,66,69)/t41-,45+,52-/m1/s1.
What are the key properties of 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 1106.26 g/mol, XLogP of 8.49, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[7-[3-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propoxy]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 135175904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).