tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C39H59N7O10 — CID 11650738

About tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 11650738) has the molecular formula C39H59N7O10 and a molecular weight of 785.94 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 11650738
• Molecular Formula: C39H59N7O10
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.43
• IUPAC Name: tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCOc1cccc(-c2ccc(CN)cc2OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H59N7O10/c1-36(2,3)53-32(47)43-30(44-33(48)54-37(4,5)6)41-18-20-51-27-15-13-14-26(23-27)28-17-16-25(24-40)22-29(28)52-21-19-42-31(45-34(49)55-38(7,8)9)46-35(50)56-39(10,11)12/h13-17,22-23H,18-21,24,40H2,1-12H3,(H2,41,43,44,47,48)(H2,42,45,46,49,50)
• InChIKey: ADGIPARWCSZVPJ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 222.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 11650738) is tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCOc1cccc(-c2ccc(CN)cc2OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is ADGIPARWCSZVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N7O10/c1-36(2,3)53-32(47)43-30(44-33(48)54-37(4,5)6)41-18-20-51-27-15-13-14-26(23-27)28-17-16-25(24-40)22-29(28)52-21-19-42-31(45-34(49)55-38(7,8)9)46-35(50)56-39(10,11)12/h13-17,22-23H,18-21,24,40H2,1-12H3,(H2,41,43,44,47,48)(H2,42,45,46,49,50).

What are the key properties of tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 785.94 g/mol, XLogP of 6.38, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 11650738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).