benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate

C112H134Cl4N24O6 — CID 158000253

About benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate

benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate (PubChem CID 158000253) has the molecular formula C112H134Cl4N24O6 and a molecular weight of 2054.28 g/mol. Its IUPAC name is benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
• PubChem CID: 158000253
• Molecular Formula: C112H134Cl4N24O6
• Molecular Weight: 2054.28 g/mol
• Exact Mass: 2050.97
• IUPAC Name: benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21.CCOC(=O)N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21.N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21.O=C(N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCc1ccccc1
• InChI: InChI=1S/C32H35ClN6O2.C29H37ClN6O2.C27H33ClN6O2.C24H29ClN6/c33-26-13-14-28-25(19-26)12-11-24-9-6-17-35-30(24)29(28)15-18-37-31(36-16-5-4-10-27-20-34-22-38-27)39-32(40)41-21-23-7-2-1-3-8-23;1-29(2,3)38-28(37)36-27(33-14-5-4-8-23-18-31-19-35-23)34-16-13-25-24-12-11-22(30)17-21(24)10-9-20-7-6-15-32-26(20)25;1-2-36-27(35)34-26(31-13-4-3-7-22-17-29-18-33-22)32-15-12-24-23-11-10-21(28)16-20(23)9-8-19-6-5-14-30-25(19)24;25-19-8-9-21-18(14-19)7-6-17-4-3-12-28-23(17)22(21)10-13-30-24(26)29-11-2-1-5-20-15-27-16-31-20/h1-3,6-9,13-14,17,19-20,22,29H,4-5,10-12,15-16,18,21H2,(H,34,38)(H2,36,37,39,40);6-7,11-12,15,17-19,25H,4-5,8-10,13-14,16H2,1-3H3,(H,31,35)(H2,33,34,36,37);5-6,10-11,14,16-18,24H,2-4,7-9,12-13,15H2,1H3,(H,29,33)(H2,31,32,34,35);3-4,8-9,12,14-16,22H,1-2,5-7,10-11,13H2,(H,27,31)(H3,26,29,30)
• InChIKey: FDQMJXYBWBIICA-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 404.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.28
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate (CID 158000253) is benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21.CCOC(=O)N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21.N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21.O=C(N/C(=N\CCCCc1cnc[nH]1)NCCC1c2ccc(Cl)cc2CCc2cccnc21)OCc1ccccc1.

What is the InChIKey of benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?

The InChIKey is FDQMJXYBWBIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O2.C29H37ClN6O2.C27H33ClN6O2.C24H29ClN6/c33-26-13-14-28-25(19-26)12-11-24-9-6-17-35-30(24)29(28)15-18-37-31(36-16-5-4-10-27-20-34-22-38-27)39-32(40)41-21-23-7-2-1-3-8-23;1-29(2,3)38-28(37)36-27(33-14-5-4-8-23-18-31-19-35-23)34-16-13-25-24-12-11-22(30)17-21(24)10-9-20-7-6-15-32-26(20)25;1-2-36-27(35)34-26(31-13-4-3-7-22-17-29-18-33-22)32-15-12-24-23-11-10-21(28)16-20(23)9-8-19-6-5-14-30-25(19)24;25-19-8-9-21-18(14-19)7-6-17-4-3-12-28-23(17)22(21)10-13-30-24(26)29-11-2-1-5-20-15-27-16-31-20/h1-3,6-9,13-14,17,19-20,22,29H,4-5,10-12,15-16,18,21H2,(H,34,38)(H2,36,37,39,40);6-7,11-12,15,17-19,25H,4-5,8-10,13-14,16H2,1-3H3,(H,31,35)(H2,33,34,36,37);5-6,10-11,14,16-18,24H,2-4,7-9,12-13,15H2,1H3,(H,29,33)(H2,31,32,34,35);3-4,8-9,12,14-16,22H,1-2,5-7,10-11,13H2,(H,27,31)(H3,26,29,30).

What are the key properties of benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?

benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate has a molecular weight of 2054.28 g/mol, XLogP of 20.34, 35 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;tert-butyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate;1-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-2-[4-(1H-imidazol-5-yl)butyl]guanidine;ethyl N-[N-[2-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)ethyl]-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate is sourced from PubChem (CID 158000253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).