tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate

C41H59NO4 — CID 129055734

IUPACtert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C(C)(C)C)c(OCCc2cc(C)cc(Cc3cc(CNC(=O)OC(C)(C)C)ccc3C(C)(C)C)c2C(C)(C)C)c1
InChIInChI=1S/C41H59NO4/c1-27-21-29(19-20-45-35-25-32(44-14)16-18-34(35)39(5,6)7)36(40(8,9)10)31(22-27)24-30-23-28(15-17-33(30)38(2,3)4)26-42-37(43)46-41(11,12)13/h15-18,21-23,25H,19-20,24,26H2,1-14H3,(H,42,43)
InChIKeyHOHPPMAPJUALQG-UHFFFAOYSA-N
MW629.93 g/mol
LogP10.13
Rot. Bonds9

About tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate (PubChem CID 129055734) has the molecular formula C41H59NO4 and a molecular weight of 629.93 g/mol. Its IUPAC name is tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate
PubChem CID129055734
Molecular FormulaC41H59NO4
Molecular Weight629.93 g/mol
Exact Mass629.44
IUPAC Nametert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C(C)(C)C)c(OCCc2cc(C)cc(Cc3cc(CNC(=O)OC(C)(C)C)ccc3C(C)(C)C)c2C(C)(C)C)c1
InChIInChI=1S/C41H59NO4/c1-27-21-29(19-20-45-35-25-32(44-14)16-18-34(35)39(5,6)7)36(40(8,9)10)31(22-27)24-30-23-28(15-17-33(30)38(2,3)4)26-42-37(43)46-41(11,12)13/h15-18,21-23,25H,19-20,24,26H2,1-14H3,(H,42,43)
InChIKeyHOHPPMAPJUALQG-UHFFFAOYSA-N
XLogP10.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
CID 10549988
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
CID 176920136
tert-butyl N-[(4-amino-3-heptoxyphenyl)methyl]carbamate;ethane
CID 176919939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate (CID 129055734) is tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate is COc1ccc(C(C)(C)C)c(OCCc2cc(C)cc(Cc3cc(CNC(=O)OC(C)(C)C)ccc3C(C)(C)C)c2C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate?
The InChIKey is HOHPPMAPJUALQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59NO4/c1-27-21-29(19-20-45-35-25-32(44-14)16-18-34(35)39(5,6)7)36(40(8,9)10)31(22-27)24-30-23-28(15-17-33(30)38(2,3)4)26-42-37(43)46-41(11,12)13/h15-18,21-23,25H,19-20,24,26H2,1-14H3,(H,42,43).
What are the key properties of tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate has a molecular weight of 629.93 g/mol, XLogP of 10.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 129055734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).