tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

C53H52N4O4 — CID 129018163

IUPACtert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H52N4O4/c1-52(2,3)40-21-27-45(28-22-40)56(43-13-9-7-10-14-43)46-29-31-47(32-30-46)57(44-15-11-8-12-16-44)48-33-35-49(36-34-48)60-50(58)54-41-23-17-38(18-24-41)37-39-19-25-42(26-20-39)55-51(59)61-53(4,5)6/h7-36H,37H2,1-6H3,(H,54,58)(H,55,59)
InChIKeyXAFKOZBPZWGFHZ-UHFFFAOYSA-N
MW809.02 g/mol
LogP14.47
Rot. Bonds11

About tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 129018163) has the molecular formula C53H52N4O4 and a molecular weight of 809.02 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID129018163
Molecular FormulaC53H52N4O4
Molecular Weight809.02 g/mol
Exact Mass808.40
IUPAC Nametert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H52N4O4/c1-52(2,3)40-21-27-45(28-22-40)56(43-13-9-7-10-14-43)46-29-31-47(32-30-46)57(44-15-11-8-12-16-44)48-33-35-49(36-34-48)60-50(58)54-41-23-17-38(18-24-41)37-39-19-25-42(26-20-39)55-51(59)61-53(4,5)6/h7-36H,37H2,1-6H3,(H,54,58)(H,55,59)
InChIKeyXAFKOZBPZWGFHZ-UHFFFAOYSA-N
XLogP14.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 514.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylphenyl) N-[4-[[4-[(4-phenylphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 67179519
tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
CID 18283150
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
(4-tert-butylphenyl) N-[4-(hydroxycarbamoyl)phenyl]carbamate
CID 87699269
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
phenyl N-(4-pentylphenyl)carbamate
CID 60630597
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (CID 129018163) is tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is XAFKOZBPZWGFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N4O4/c1-52(2,3)40-21-27-45(28-22-40)56(43-13-9-7-10-14-43)46-29-31-47(32-30-46)57(44-15-11-8-12-16-44)48-33-35-49(36-34-48)60-50(58)54-41-23-17-38(18-24-41)37-39-19-25-42(26-20-39)55-51(59)61-53(4,5)6/h7-36H,37H2,1-6H3,(H,54,58)(H,55,59).
What are the key properties of tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 809.02 g/mol, XLogP of 14.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 129018163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).