tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C46H43F3N14O10 — CID 138694720

IUPACtert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)NCc5cn(CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)cc4)nc3C(N)=O)co2)ccn1
InChIInChI=1S/C46H43F3N14O10/c1-45(2,3)73-44(71)61(23-46(47,48)49)33-18-25(14-16-52-33)41-55-31(22-72-41)39(67)54-30-21-62(58-36(30)37(50)65)27-10-8-24(9-11-27)38(66)53-19-26-20-60(59-57-26)17-5-15-51-29-7-4-6-28-35(29)43(70)63(42(28)69)32-12-13-34(64)56-40(32)68/h4,6-11,14,16,18,20-22,32,51H,5,12-13,15,17,19,23H2,1-3H3,(H2,50,65)(H,53,66)(H,54,67)(H,56,64,68)
InChIKeyNUKCJHBGKBRLKN-UHFFFAOYSA-N
MW1008.93 g/mol
LogP4.00
Rot. Bonds16

About tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 138694720) has the molecular formula C46H43F3N14O10 and a molecular weight of 1008.93 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID138694720
Molecular FormulaC46H43F3N14O10
Molecular Weight1008.93 g/mol
Exact Mass1008.32
IUPAC Nametert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)NCc5cn(CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)cc4)nc3C(N)=O)co2)ccn1
InChIInChI=1S/C46H43F3N14O10/c1-45(2,3)73-44(71)61(23-46(47,48)49)33-18-25(14-16-52-33)41-55-31(22-72-41)39(67)54-30-21-62(58-36(30)37(50)65)27-10-8-24(9-11-27)38(66)53-19-26-20-60(59-57-26)17-5-15-51-29-7-4-6-28-35(29)43(70)63(42(28)69)32-12-13-34(64)56-40(32)68/h4,6-11,14,16,18,20-22,32,51H,5,12-13,15,17,19,23H2,1-3H3,(H2,50,65)(H,53,66)(H,54,67)(H,56,64,68)
InChIKeyNUKCJHBGKBRLKN-UHFFFAOYSA-N
XLogP4.00
TPSA313.86 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.93
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 138694720) is tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)NCc5cn(CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)cc4)nc3C(N)=O)co2)ccn1.
What is the InChIKey of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is NUKCJHBGKBRLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F3N14O10/c1-45(2,3)73-44(71)61(23-46(47,48)49)33-18-25(14-16-52-33)41-55-31(22-72-41)39(67)54-30-21-62(58-36(30)37(50)65)27-10-8-24(9-11-27)38(66)53-19-26-20-60(59-57-26)17-5-15-51-29-7-4-6-28-35(29)43(70)63(42(28)69)32-12-13-34(64)56-40(32)68/h4,6-11,14,16,18,20-22,32,51H,5,12-13,15,17,19,23H2,1-3H3,(H2,50,65)(H,53,66)(H,54,67)(H,56,64,68).
What are the key properties of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 1008.93 g/mol, XLogP of 4.00, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]triazol-4-yl]methylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 138694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).