tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate

C30H36N2O4 — CID 15983477

IUPACtert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H36N2O4/c1-29(2,3)36-28(35)32-30(4,5)19-22-9-6-8-21(16-22)18-27(34)31-20-23-10-7-11-25(17-23)24-12-14-26(33)15-13-24/h6-17,33H,18-20H2,1-5H3,(H,31,34)(H,32,35)
InChIKeyWOTHJAGUPJSDHO-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.76
Rot. Bonds8

About tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate (PubChem CID 15983477) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate
PubChem CID15983477
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nametert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H36N2O4/c1-29(2,3)36-28(35)32-30(4,5)19-22-9-6-8-21(16-22)18-27(34)31-20-23-10-7-11-25(17-23)24-12-14-26(33)15-13-24/h6-17,33H,18-20H2,1-5H3,(H,31,34)(H,32,35)
InChIKeyWOTHJAGUPJSDHO-UHFFFAOYSA-N
XLogP5.76
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 67414182
N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 56704021
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[2-[[3-(hydroxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
CID 56826930
tert-butyl N-tert-butyl-N-[1-[3-[[(4-hydroxybenzoyl)amino]methyl]phenyl]-2-methylpropan-2-yl]carbamate
CID 91057639
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate (CID 15983477) is tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate is CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate?
The InChIKey is WOTHJAGUPJSDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-29(2,3)36-28(35)32-30(4,5)19-22-9-6-8-21(16-22)18-27(34)31-20-23-10-7-11-25(17-23)24-12-14-26(33)15-13-24/h6-17,33H,18-20H2,1-5H3,(H,31,34)(H,32,35).
What are the key properties of tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 15983477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).