tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C49H68N8O10 — CID 166477143

About tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 166477143) has the molecular formula C49H68N8O10 and a molecular weight of 929.13 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 166477143
• Molecular Formula: C49H68N8O10
• Molecular Weight: 929.13 g/mol
• Exact Mass: 928.51
• IUPAC Name: tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(NC(=O)C34CCC(C(=O)Nc5ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc5)(CC3)CC4)cc2)CC1
• InChI: InChI=1S/C49H68N8O10/c1-44(2,3)64-40(60)53-38(54-41(61)65-45(4,5)6)52-35-19-17-34(18-20-35)51-37(59)49-26-23-48(24-27-49,25-28-49)36(58)50-33-15-13-31(14-16-33)32-21-29-57(30-22-32)39(55-42(62)66-46(7,8)9)56-43(63)67-47(10,11)12/h13-21H,22-30H2,1-12H3,(H,50,58)(H,51,59)(H,55,56,62,63)(H2,52,53,54,60,61)
• InChIKey: UWOOGEHGOQZKCC-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 227.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.13
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]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-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 166477143) is tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]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-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]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-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]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(NC(=O)C34CCC(C(=O)Nc5ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc5)(CC3)CC4)cc2)CC1.

What is the InChIKey of tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is UWOOGEHGOQZKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N8O10/c1-44(2,3)64-40(60)53-38(54-41(61)65-45(4,5)6)52-35-19-17-34(18-20-35)51-37(59)49-26-23-48(24-27-49,25-28-49)36(58)50-33-15-13-31(14-16-33)32-21-29-57(30-22-32)39(55-42(62)66-46(7,8)9)56-43(63)67-47(10,11)12/h13-21H,22-30H2,1-12H3,(H,50,58)(H,51,59)(H,55,56,62,63)(H2,52,53,54,60,61).

What are the key properties of tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 929.13 g/mol, XLogP of 9.55, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 166477143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).