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

C44H60F2N8O9 — CID 165118083

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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118083) has the molecular formula C44H60F2N8O9 and a molecular weight of 883.01 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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165118083
• Molecular Formula: C44H60F2N8O9
• Molecular Weight: 883.01 g/mol
• Exact Mass: 882.45
• 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]-3-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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(N4CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(F)c3)cc2F)CC1
• InChI: InChI=1S/C44H60F2N8O9/c1-41(2,3)60-37(56)48-35(49-38(57)61-42(4,5)6)53-19-17-27(18-20-53)30-15-13-28(25-31(30)45)34(55)47-29-14-16-33(32(46)26-29)52-21-23-54(24-22-52)36(50-39(58)62-43(7,8)9)51-40(59)63-44(10,11)12/h13-17,25-26H,18-24H2,1-12H3,(H,47,55)(H,48,49,56,57)(H,50,51,58,59)
• InChIKey: BFAKCBMLYBYXHO-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 192.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.01
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118083) 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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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(N4CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(F)c3)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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is BFAKCBMLYBYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60F2N8O9/c1-41(2,3)60-37(56)48-35(49-38(57)61-42(4,5)6)53-19-17-27(18-20-53)30-15-13-28(25-31(30)45)34(55)47-29-14-16-33(32(46)26-29)52-21-23-54(24-22-52)36(50-39(58)62-43(7,8)9)51-40(59)63-44(10,11)12/h13-17,25-26H,18-24H2,1-12H3,(H,47,55)(H,48,49,56,57)(H,50,51,58,59).

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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-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-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 883.01 g/mol, XLogP of 8.06, 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-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).