tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate

C87H87N7O8 — CID 122607216

IUPACtert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
SMILESCc1ccc(N(c2ccc(N(C(=O)OC(C)(C)C)c3ccccc3)cc2)c2ccc(N(c3ccc(N(C(=O)OC(C)(C)C)c4ccccc4)cc3)c3ccc(N(c4ccc(N(C(=O)OC(C)(C)C)c5ccccc5)cc4)c4ccc(N(C(=O)OC(C)(C)C)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C87H87N7O8/c1-62-34-36-67(37-35-62)88(72-46-54-76(55-47-72)91(63-26-18-14-19-27-63)80(95)99-84(2,3)4)68-38-40-69(41-39-68)89(73-48-56-77(57-49-73)92(64-28-20-15-21-29-64)81(96)100-85(5,6)7)70-42-44-71(45-43-70)90(74-50-58-78(59-51-74)93(65-30-22-16-23-31-65)82(97)101-86(8,9)10)75-52-60-79(61-53-75)94(66-32-24-17-25-33-66)83(98)102-87(11,12)13/h14-61H,1-13H3
InChIKeyTXLSTHSQTKUJRE-UHFFFAOYSA-N
MW1358.69 g/mol
LogP24.70
Rot. Bonds17

About tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate

tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate (PubChem CID 122607216) has the molecular formula C87H87N7O8 and a molecular weight of 1358.69 g/mol. Its IUPAC name is tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
PubChem CID122607216
Molecular FormulaC87H87N7O8
Molecular Weight1358.69 g/mol
Exact Mass1357.66
IUPAC Nametert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
SMILESCc1ccc(N(c2ccc(N(C(=O)OC(C)(C)C)c3ccccc3)cc2)c2ccc(N(c3ccc(N(C(=O)OC(C)(C)C)c4ccccc4)cc3)c3ccc(N(c4ccc(N(C(=O)OC(C)(C)C)c5ccccc5)cc4)c4ccc(N(C(=O)OC(C)(C)C)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C87H87N7O8/c1-62-34-36-67(37-35-62)88(72-46-54-76(55-47-72)91(63-26-18-14-19-27-63)80(95)99-84(2,3)4)68-38-40-69(41-39-68)89(73-48-56-77(57-49-73)92(64-28-20-15-21-29-64)81(96)100-85(5,6)7)70-42-44-71(45-43-70)90(74-50-58-78(59-51-74)93(65-30-22-16-23-31-65)82(97)101-86(8,9)10)75-52-60-79(61-53-75)94(66-32-24-17-25-33-66)83(98)102-87(11,12)13/h14-61H,1-13H3
InChIKeyTXLSTHSQTKUJRE-UHFFFAOYSA-N
XLogP24.70
TPSA127.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.69
LogP ≤ 524.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate (CID 122607216) is tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate is Cc1ccc(N(c2ccc(N(C(=O)OC(C)(C)C)c3ccccc3)cc2)c2ccc(N(c3ccc(N(C(=O)OC(C)(C)C)c4ccccc4)cc3)c3ccc(N(c4ccc(N(C(=O)OC(C)(C)C)c5ccccc5)cc4)c4ccc(N(C(=O)OC(C)(C)C)c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate?
The InChIKey is TXLSTHSQTKUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H87N7O8/c1-62-34-36-67(37-35-62)88(72-46-54-76(55-47-72)91(63-26-18-14-19-27-63)80(95)99-84(2,3)4)68-38-40-69(41-39-68)89(73-48-56-77(57-49-73)92(64-28-20-15-21-29-64)81(96)100-85(5,6)7)70-42-44-71(45-43-70)90(74-50-58-78(59-51-74)93(65-30-22-16-23-31-65)82(97)101-86(8,9)10)75-52-60-79(61-53-75)94(66-32-24-17-25-33-66)83(98)102-87(11,12)13/h14-61H,1-13H3.
What are the key properties of tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate?
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate has a molecular weight of 1358.69 g/mol, XLogP of 24.70, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate is sourced from PubChem (CID 122607216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).