tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C33H41N3O5 — CID 18068415

IUPACtert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C33H41N3O5/c1-7-20-36(29(26-14-10-8-12-22(26)2)30(38)34-27-15-11-9-13-23(27)3)31(39)28(35-32(40)41-33(4,5)6)21-24-16-18-25(37)19-17-24/h8-19,28-29,37H,7,20-21H2,1-6H3,(H,34,38)(H,35,40)
InChIKeyCFQXQSILSCMKJR-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.06
Rot. Bonds10

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18068415) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18068415
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Nametert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C33H41N3O5/c1-7-20-36(29(26-14-10-8-12-22(26)2)30(38)34-27-15-11-9-13-23(27)3)31(39)28(35-32(40)41-33(4,5)6)21-24-16-18-25(37)19-17-24/h8-19,28-29,37H,7,20-21H2,1-6H3,(H,34,38)(H,35,40)
InChIKeyCFQXQSILSCMKJR-UHFFFAOYSA-N
XLogP6.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18210787
tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211357
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068115
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18068430
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18068420
tert-butyl N-[1-[hexyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217072
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214672
tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051315
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211366
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068559
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215992
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18068415) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CFQXQSILSCMKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-7-20-36(29(26-14-10-8-12-22(26)2)30(38)34-27-15-11-9-13-23(27)3)31(39)28(35-32(40)41-33(4,5)6)21-24-16-18-25(37)19-17-24/h8-19,28-29,37H,7,20-21H2,1-6H3,(H,34,38)(H,35,40).
What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).