tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate

C36H38N2O6 — CID 59572067

IUPACtert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(O)C#Cc1cccc(CC(=O)c2cc(NC(=O)OC(C)(C)C)cc(C(=O)Nc3cccc(C#CC(C)(C)O)c3)c2)c1
InChIInChI=1S/C36H38N2O6/c1-34(2,3)44-33(41)38-30-22-27(31(39)20-26-12-8-10-24(18-26)14-16-35(4,5)42)21-28(23-30)32(40)37-29-13-9-11-25(19-29)15-17-36(6,7)43/h8-13,18-19,21-23,42-43H,20H2,1-7H3,(H,37,40)(H,38,41)
InChIKeySERNVUCLPQFPLX-UHFFFAOYSA-N
MW594.71 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 59572067) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate
PubChem CID59572067
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Nametert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(O)C#Cc1cccc(CC(=O)c2cc(NC(=O)OC(C)(C)C)cc(C(=O)Nc3cccc(C#CC(C)(C)O)c3)c2)c1
InChIInChI=1S/C36H38N2O6/c1-34(2,3)44-33(41)38-30-22-27(31(39)20-26-12-8-10-24(18-26)14-16-35(4,5)42)21-28(23-30)32(40)37-29-13-9-11-25(19-29)15-17-36(6,7)43/h8-13,18-19,21-23,42-43H,20H2,1-7H3,(H,37,40)(H,38,41)
InChIKeySERNVUCLPQFPLX-UHFFFAOYSA-N
XLogP5.96
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]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

tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
CID 58408747
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
tert-butyl N-[3-[2-(methylamino)acetyl]phenyl]carbamate
CID 117415391
tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
CID 134491788
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate
CID 139423241
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate (CID 59572067) is tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate is CC(C)(O)C#Cc1cccc(CC(=O)c2cc(NC(=O)OC(C)(C)C)cc(C(=O)Nc3cccc(C#CC(C)(C)O)c3)c2)c1.
What is the InChIKey of tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is SERNVUCLPQFPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-34(2,3)44-33(41)38-30-22-27(31(39)20-26-12-8-10-24(18-26)14-16-35(4,5)42)21-28(23-30)32(40)37-29-13-9-11-25(19-29)15-17-36(6,7)43/h8-13,18-19,21-23,42-43H,20H2,1-7H3,(H,37,40)(H,38,41).
What are the key properties of tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 594.71 g/mol, XLogP of 5.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 59572067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).