tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C47H59F3N8O9 — CID 170665506

IUPACtert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC5)cc4)o3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C47H59F3N8O9/c1-43(2,3)64-39(59)51-37(52-40(60)65-44(4,5)6)57-23-19-29(20-24-57)28-13-15-31(16-14-28)35-55-56-36(63-35)33-18-17-32(27-34(33)47(48,49)50)30-21-25-58(26-22-30)38(53-41(61)66-45(7,8)9)54-42(62)67-46(10,11)12/h13-19,21,27H,20,22-26H2,1-12H3,(H,51,52,59,60)(H,53,54,61,62)
InChIKeyYHDGXEYMVJPFGW-UHFFFAOYSA-N
MW937.03 g/mol
LogP10.23
Rot. Bonds4

About tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 170665506) has the molecular formula C47H59F3N8O9 and a molecular weight of 937.03 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID170665506
Molecular FormulaC47H59F3N8O9
Molecular Weight937.03 g/mol
Exact Mass936.44
IUPAC Nametert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC5)cc4)o3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C47H59F3N8O9/c1-43(2,3)64-39(59)51-37(52-40(60)65-44(4,5)6)57-23-19-29(20-24-57)28-13-15-31(16-14-28)35-55-56-36(63-35)33-18-17-32(27-34(33)47(48,49)50)30-21-25-58(26-22-30)38(53-41(61)66-45(7,8)9)54-42(62)67-46(10,11)12/h13-19,21,27H,20,22-26H2,1-12H3,(H,51,52,59,60)(H,53,54,61,62)
InChIKeyYHDGXEYMVJPFGW-UHFFFAOYSA-N
XLogP10.23
TPSA199.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.03
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 170665506) is tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC5)cc4)o3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is YHDGXEYMVJPFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F3N8O9/c1-43(2,3)64-39(59)51-37(52-40(60)65-44(4,5)6)57-23-19-29(20-24-57)28-13-15-31(16-14-28)35-55-56-36(63-35)33-18-17-32(27-34(33)47(48,49)50)30-21-25-58(26-22-30)38(53-41(61)66-45(7,8)9)54-42(62)67-46(10,11)12/h13-19,21,27H,20,22-26H2,1-12H3,(H,51,52,59,60)(H,53,54,61,62).
What are the key properties of tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 937.03 g/mol, XLogP of 10.23, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 170665506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).