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

C43H58FN7O9S — CID 167190088

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

tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 167190088) has the molecular formula C43H58FN7O9S and a molecular weight of 868.04 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 167190088
• Molecular Formula: C43H58FN7O9S
• Molecular Weight: 868.04 g/mol
• Exact Mass: 867.40
• IUPAC Name: tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-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(c2csc(C(=O)Nc3ccc(C4=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(F)c3)c2)CC1
• InChI: InChI=1S/C43H58FN7O9S/c1-40(2,3)57-36(53)46-34(47-37(54)58-41(4,5)6)50-19-15-26(16-20-50)28-23-32(61-25-28)33(52)45-29-13-14-30(31(44)24-29)27-17-21-51(22-18-27)35(48-38(55)59-42(7,8)9)49-39(56)60-43(10,11)12/h13-15,17,23-25H,16,18-22H2,1-12H3,(H,45,52)(H,46,47,53,54)(H,48,49,55,56)
• InChIKey: YYVNNVSMINAZKD-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 189.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	8.95
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-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 167190088) is tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-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(c2csc(C(=O)Nc3ccc(C4=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(F)c3)c2)CC1.

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

The InChIKey is YYVNNVSMINAZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58FN7O9S/c1-40(2,3)57-36(53)46-34(47-37(54)58-41(4,5)6)50-19-15-26(16-20-50)28-23-32(61-25-28)33(52)45-29-13-14-30(31(44)24-29)27-17-21-51(22-18-27)35(48-38(55)59-42(7,8)9)49-39(56)60-43(10,11)12/h13-15,17,23-25H,16,18-22H2,1-12H3,(H,45,52)(H,46,47,53,54)(H,48,49,55,56).

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

tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 868.04 g/mol, XLogP of 8.95, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 167190088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).