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

C66H76F2N8O8S2 — CID 134582613

IUPACN-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(Oc3ccc4c(c3F)C(=O)N(C(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c5scnc5C)cc3C(C)(C)C)C(C)C)C4)CN2C(=O)C(C(C)C)N2Cc3cccc(F)c3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C66H76F2N8O8S2/c1-34(2)55(63(82)73-30-44(77)24-49(73)59(78)69-26-40-18-16-38(22-46(40)65(7,8)9)57-36(5)71-32-85-57)76-29-43-20-21-51(54(68)53(43)62(76)81)84-45-25-50(60(79)70-27-41-19-17-39(23-47(41)66(10,11)12)58-37(6)72-33-86-58)74(31-45)64(83)56(35(3)4)75-28-42-14-13-15-48(67)52(42)61(75)80/h13-23,32-35,44-45,49-50,55-56,77H,24-31H2,1-12H3,(H,69,78)(H,70,79)
InChIKeyDPKRCSDSPWNXSX-UHFFFAOYSA-N
MW1211.51 g/mol
LogP10.03
Rot. Bonds16

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

N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 134582613) has the molecular formula C66H76F2N8O8S2 and a molecular weight of 1211.51 g/mol. Its IUPAC name is N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID134582613
Molecular FormulaC66H76F2N8O8S2
Molecular Weight1211.51 g/mol
Exact Mass1210.52
IUPAC NameN-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(Oc3ccc4c(c3F)C(=O)N(C(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c5scnc5C)cc3C(C)(C)C)C(C)C)C4)CN2C(=O)C(C(C)C)N2Cc3cccc(F)c3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C66H76F2N8O8S2/c1-34(2)55(63(82)73-30-44(77)24-49(73)59(78)69-26-40-18-16-38(22-46(40)65(7,8)9)57-36(5)71-32-85-57)76-29-43-20-21-51(54(68)53(43)62(76)81)84-45-25-50(60(79)70-27-41-19-17-39(23-47(41)66(10,11)12)58-37(6)72-33-86-58)74(31-45)64(83)56(35(3)4)75-28-42-14-13-15-48(67)52(42)61(75)80/h13-23,32-35,44-45,49-50,55-56,77H,24-31H2,1-12H3,(H,69,78)(H,70,79)
InChIKeyDPKRCSDSPWNXSX-UHFFFAOYSA-N
XLogP10.03
TPSA194.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.51
LogP ≤ 510.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 134582613) is N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(Oc3ccc4c(c3F)C(=O)N(C(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c5scnc5C)cc3C(C)(C)C)C(C)C)C4)CN2C(=O)C(C(C)C)N2Cc3cccc(F)c3C2=O)c(C(C)(C)C)c1.
What is the InChIKey of N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is DPKRCSDSPWNXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H76F2N8O8S2/c1-34(2)55(63(82)73-30-44(77)24-49(73)59(78)69-26-40-18-16-38(22-46(40)65(7,8)9)57-36(5)71-32-85-57)76-29-43-20-21-51(54(68)53(43)62(76)81)84-45-25-50(60(79)70-27-41-19-17-39(23-47(41)66(10,11)12)58-37(6)72-33-86-58)74(31-45)64(83)56(35(3)4)75-28-42-14-13-15-48(67)52(42)61(75)80/h13-23,32-35,44-45,49-50,55-56,77H,24-31H2,1-12H3,(H,69,78)(H,70,79).
What are the key properties of N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1211.51 g/mol, XLogP of 10.03, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[5-[5-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[2-(4-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 134582613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).