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

C45H61FN8O10 — CID 165119207

About tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165119207) has the molecular formula C45H61FN8O10 and a molecular weight of 893.03 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165119207
• Molecular Formula: C45H61FN8O10
• Molecular Weight: 893.03 g/mol
• Exact Mass: 892.45
• IUPAC Name: tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: COc1cc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)c(F)c2)ncc1C1=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C45H61FN8O10/c1-42(2,3)61-38(56)49-36(50-39(57)62-43(4,5)6)53-20-16-27(17-21-53)30-15-14-29(24-32(30)46)35(55)48-34-25-33(60-13)31(26-47-34)28-18-22-54(23-19-28)37(51-40(58)63-44(7,8)9)52-41(59)64-45(10,11)12/h14-16,18,24-26H,17,19-23H2,1-13H3,(H,47,48,55)(H,49,50,56,57)(H,51,52,58,59)
• InChIKey: XYCNKFJAJLWAIQ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 211.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
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 N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165119207) is tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is COc1cc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)c(F)c2)ncc1C1=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.

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

The InChIKey is XYCNKFJAJLWAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61FN8O10/c1-42(2,3)61-38(56)49-36(50-39(57)62-43(4,5)6)53-20-16-27(17-21-53)30-15-14-29(24-32(30)46)35(55)48-34-25-33(60-13)31(26-47-34)28-18-22-54(23-19-28)37(51-40(58)63-44(7,8)9)52-41(59)64-45(10,11)12/h14-16,18,24-26H,17,19-23H2,1-13H3,(H,47,48,55)(H,49,50,56,57)(H,51,52,58,59).

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

tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 893.03 g/mol, XLogP of 8.29, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[6-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-4-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165119207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).