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

C46H61F2N7O9 — CID 174023786

About tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174023786) has the molecular formula C46H61F2N7O9 and a molecular weight of 894.03 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]-2-fluoro-6-methylbenzoyl]amino]-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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 174023786
• Molecular Formula: C46H61F2N7O9
• Molecular Weight: 894.03 g/mol
• Exact Mass: 893.45
• 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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: Cc1cc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)Nc1ccc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c(F)c1
• InChI: InChI=1S/C46H61F2N7O9/c1-27-24-30(28-16-20-54(21-17-28)37(50-39(57)61-43(2,3)4)51-40(58)62-44(5,6)7)25-34(48)35(27)36(56)49-31-14-15-32(33(47)26-31)29-18-22-55(23-19-29)38(52-41(59)63-45(8,9)10)53-42(60)64-46(11,12)13/h14-16,18,24-26H,17,19-23H2,1-13H3,(H,49,56)(H,50,51,57,58)(H,52,53,59,60)
• InChIKey: JTXNSGIUIWVUMR-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 189.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.03
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-2-fluoro-6-methylbenzoyl]amino]-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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174023786) is tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-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]-2-fluoro-6-methylbenzoyl]amino]-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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1cc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)Nc1ccc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c(F)c1.

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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is JTXNSGIUIWVUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61F2N7O9/c1-27-24-30(28-16-20-54(21-17-28)37(50-39(57)61-43(2,3)4)51-40(58)62-44(5,6)7)25-34(48)35(27)36(56)49-31-14-15-32(33(47)26-31)29-18-22-55(23-19-29)38(52-41(59)63-45(8,9)10)53-42(60)64-46(11,12)13/h14-16,18,24-26H,17,19-23H2,1-13H3,(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]-2-fluoro-6-methylbenzoyl]amino]-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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 894.03 g/mol, XLogP of 9.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174023786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).