tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C47H64FN7O10 — CID 165118499

About tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118499) has the molecular formula C47H64FN7O10 and a molecular weight of 906.07 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165118499
• Molecular Formula: C47H64FN7O10
• Molecular Weight: 906.07 g/mol
• Exact Mass: 905.47
• IUPAC Name: tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CCOc1cc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)c(F)c2)ccc1C1=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C47H64FN7O10/c1-14-61-36-28-32(16-18-34(36)30-21-25-55(26-22-30)39(52-42(59)64-46(8,9)10)53-43(60)65-47(11,12)13)49-37(56)31-15-17-33(35(48)27-31)29-19-23-54(24-20-29)38(50-40(57)62-44(2,3)4)51-41(58)63-45(5,6)7/h15-19,21,27-28H,14,20,22-26H2,1-13H3,(H,49,56)(H,50,51,57,58)(H,52,53,59,60)
• InChIKey: MXECGJWYQBEPQL-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 198.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.07
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118499) is tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCOc1cc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)c(F)c2)ccc1C1=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is MXECGJWYQBEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64FN7O10/c1-14-61-36-28-32(16-18-34(36)30-21-25-55(26-22-30)39(52-42(59)64-46(8,9)10)53-43(60)65-47(11,12)13)49-37(56)31-15-17-33(35(48)27-31)29-19-23-54(24-20-29)38(50-40(57)62-44(2,3)4)51-41(58)63-45(5,6)7/h15-19,21,27-28H,14,20,22-26H2,1-13H3,(H,49,56)(H,50,51,57,58)(H,52,53,59,60).

What are the key properties of tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 906.07 g/mol, XLogP of 9.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-ethoxyphenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).