tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C82H76N13O4+ — CID 59455939

IUPACtert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NCCc1cn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c[n+]1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C82H75N13O4/c1-79(2,3)98-77(96)84-76(85-78(97)99-80(4,5)6)83-54-53-69-57-92(55-59-45-49-61(50-46-59)70-41-25-27-43-72(70)74-86-88-90-94(74)81(63-29-13-7-14-30-63,64-31-15-8-16-32-64)65-33-17-9-18-34-65)58-93(69)56-60-47-51-62(52-48-60)71-42-26-28-44-73(71)75-87-89-91-95(75)82(66-35-19-10-20-36-66,67-37-21-11-22-38-67)68-39-23-12-24-40-68/h7-52,57-58H,53-56H2,1-6H3,(H-,83,84,85,96,97)/p+1
InChIKeyFZMZUSFSXFNIHW-UHFFFAOYSA-O
MW1307.60 g/mol
LogP15.14
Rot. Bonds19

About tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 59455939) has the molecular formula C82H76N13O4+ and a molecular weight of 1307.60 g/mol. Its IUPAC name is tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID59455939
Molecular FormulaC82H76N13O4+
Molecular Weight1307.60 g/mol
Exact Mass1306.61
IUPAC Nametert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NCCc1cn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c[n+]1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C82H75N13O4/c1-79(2,3)98-77(96)84-76(85-78(97)99-80(4,5)6)83-54-53-69-57-92(55-59-45-49-61(50-46-59)70-41-25-27-43-72(70)74-86-88-90-94(74)81(63-29-13-7-14-30-63,64-31-15-8-16-32-64)65-33-17-9-18-34-65)58-93(69)56-60-47-51-62(52-48-60)71-42-26-28-44-73(71)75-87-89-91-95(75)82(66-35-19-10-20-36-66,67-37-21-11-22-38-67)68-39-23-12-24-40-68/h7-52,57-58H,53-56H2,1-6H3,(H-,83,84,85,96,97)/p+1
InChIKeyFZMZUSFSXFNIHW-UHFFFAOYSA-O
XLogP15.14
TPSA185.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.60
LogP ≤ 515.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 59455939) is tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NCCc1cn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c[n+]1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is FZMZUSFSXFNIHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C82H75N13O4/c1-79(2,3)98-77(96)84-76(85-78(97)99-80(4,5)6)83-54-53-69-57-92(55-59-45-49-61(50-46-59)70-41-25-27-43-72(70)74-86-88-90-94(74)81(63-29-13-7-14-30-63,64-31-15-8-16-32-64)65-33-17-9-18-34-65)58-93(69)56-60-47-51-62(52-48-60)71-42-26-28-44-73(71)75-87-89-91-95(75)82(66-35-19-10-20-36-66,67-37-21-11-22-38-67)68-39-23-12-24-40-68/h7-52,57-58H,53-56H2,1-6H3,(H-,83,84,85,96,97)/p+1.
What are the key properties of tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 1307.60 g/mol, XLogP of 15.14, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[1,3-bis[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-3-ium-4-yl]ethylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 59455939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).