tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate

C41H51F3N8O9 — CID 138694068

IUPACtert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCCCCCNC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C41H51F3N8O9/c1-39(2,3)60-32(53)24-58-20-12-10-8-7-9-11-18-47-35(55)26-13-15-28(16-14-26)52-22-29(33(50-52)34(45)54)48-36(56)30-23-59-37(49-30)27-17-19-46-31(21-27)51(25-41(42,43)44)38(57)61-40(4,5)6/h13-17,19,21-23H,7-12,18,20,24-25H2,1-6H3,(H2,45,54)(H,47,55)(H,48,56)
InChIKeyAFFMMUHAQONFQN-UHFFFAOYSA-N
MW856.90 g/mol
LogP7.01
Rot. Bonds19

About tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate

tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate (PubChem CID 138694068) has the molecular formula C41H51F3N8O9 and a molecular weight of 856.90 g/mol. Its IUPAC name is tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate
PubChem CID138694068
Molecular FormulaC41H51F3N8O9
Molecular Weight856.90 g/mol
Exact Mass856.37
IUPAC Nametert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCCCCCNC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C41H51F3N8O9/c1-39(2,3)60-32(53)24-58-20-12-10-8-7-9-11-18-47-35(55)26-13-15-28(16-14-26)52-22-29(33(50-52)34(45)54)48-36(56)30-23-59-37(49-30)27-17-19-46-31(21-27)51(25-41(42,43)44)38(57)61-40(4,5)6/h13-17,19,21-23H,7-12,18,20,24-25H2,1-6H3,(H2,45,54)(H,47,55)(H,48,56)
InChIKeyAFFMMUHAQONFQN-UHFFFAOYSA-N
XLogP7.01
TPSA223.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.90
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate?
The IUPAC name of tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate (CID 138694068) is tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate.
What is the SMILES notation for tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate?
The canonical SMILES for tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate is CC(C)(C)OC(=O)COCCCCCCCCNC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)cc1.
What is the InChIKey of tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate?
The InChIKey is AFFMMUHAQONFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F3N8O9/c1-39(2,3)60-32(53)24-58-20-12-10-8-7-9-11-18-47-35(55)26-13-15-28(16-14-26)52-22-29(33(50-52)34(45)54)48-36(56)30-23-59-37(49-30)27-17-19-46-31(21-27)51(25-41(42,43)44)38(57)61-40(4,5)6/h13-17,19,21-23H,7-12,18,20,24-25H2,1-6H3,(H2,45,54)(H,47,55)(H,48,56).
What are the key properties of tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate?
tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate has a molecular weight of 856.90 g/mol, XLogP of 7.01, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[[4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoyl]amino]octoxy]acetate is sourced from PubChem (CID 138694068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).