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

C45H58ClF2N7O9 — CID 167190401

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-chloro-2-fluorophenyl]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-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 167190401) has the molecular formula C45H58ClF2N7O9 and a molecular weight of 914.45 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-chloro-2-fluorophenyl]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-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 167190401
• Molecular Formula: C45H58ClF2N7O9
• Molecular Weight: 914.45 g/mol
• Exact Mass: 913.40
• 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-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-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(C(=O)Nc3ccc(C4=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(Cl)c3F)cc2F)CC1
• InChI: InChI=1S/C45H58ClF2N7O9/c1-42(2,3)61-38(57)50-36(51-39(58)62-43(4,5)6)54-21-17-26(18-22-54)29-14-13-28(25-31(29)47)35(56)49-32-16-15-30(33(46)34(32)48)27-19-23-55(24-20-27)37(52-40(59)63-44(7,8)9)53-41(60)64-45(10,11)12/h13-17,19,25H,18,20-24H2,1-12H3,(H,49,56)(H,50,51,57,58)(H,52,53,59,60)
• InChIKey: FILRRKGIFFTWLB-UHFFFAOYSA-N
• XLogP: 9.68
• 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	914.45
LogP ≤ 5	9.68
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]-3-chloro-2-fluorophenyl]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-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 167190401) 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-chloro-2-fluorophenyl]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-chloro-2-fluorophenyl]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-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-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(C(=O)Nc3ccc(C4=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(Cl)c3F)cc2F)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-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is FILRRKGIFFTWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58ClF2N7O9/c1-42(2,3)61-38(57)50-36(51-39(58)62-43(4,5)6)54-21-17-26(18-22-54)29-14-13-28(25-31(29)47)35(56)49-32-16-15-30(33(46)34(32)48)27-19-23-55(24-20-27)37(52-40(59)63-44(7,8)9)53-41(60)64-45(10,11)12/h13-17,19,25H,18,20-24H2,1-12H3,(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-chloro-2-fluorophenyl]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-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 914.45 g/mol, XLogP of 9.68, 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]-3-chloro-2-fluorophenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 167190401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).