tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C54H75F2N9O8 — CID 174171819

About tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174171819) has the molecular formula C54H75F2N9O8 and a molecular weight of 1016.24 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 174171819
• Molecular Formula: C54H75F2N9O8
• Molecular Weight: 1016.24 g/mol
• Exact Mass: 1015.57
• IUPAC Name: tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CCCCCCCCn1c(-c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2F)nnc1-c1ccc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc1F
• InChI: InChI=1S/C54H75F2N9O8/c1-14-15-16-17-18-19-28-65-43(39-22-20-37(33-41(39)55)35-24-29-63(30-25-35)45(57-47(66)70-51(2,3)4)58-48(67)71-52(5,6)7)61-62-44(65)40-23-21-38(34-42(40)56)36-26-31-64(32-27-36)46(59-49(68)72-53(8,9)10)60-50(69)73-54(11,12)13/h20-24,26,33-34H,14-19,25,27-32H2,1-13H3,(H,57,58,66,67)(H,59,60,68,69)
• InChIKey: UULJSMRECVPHHY-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 191.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.24
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174171819) is tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-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-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCCCCCn1c(-c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2F)nnc1-c1ccc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc1F.

What is the InChIKey of tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is UULJSMRECVPHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75F2N9O8/c1-14-15-16-17-18-19-28-65-43(39-22-20-37(33-41(39)55)35-24-29-63(30-25-35)45(57-47(66)70-51(2,3)4)58-48(67)71-52(5,6)7)61-62-44(65)40-23-21-38(34-42(40)56)36-26-31-64(32-27-36)46(59-49(68)72-53(8,9)10)60-50(69)73-54(11,12)13/h20-24,26,33-34H,14-19,25,27-32H2,1-13H3,(H,57,58,66,67)(H,59,60,68,69).

What are the key properties of tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 1016.24 g/mol, XLogP of 12.06, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-4-octyl-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).