tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H45N3O6 — CID 18210116

IUPACtert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C35H45N3O6/c1-22-10-19-28(23(2)20-22)30(31(40)36-25-13-17-27(43-9)18-14-25)38(34(3,4)5)32(41)29(37-33(42)44-35(6,7)8)21-24-11-15-26(39)16-12-24/h10-20,29-30,39H,21H2,1-9H3,(H,36,40)(H,37,42)
InChIKeyDJICQXPSMNRFNT-UHFFFAOYSA-N
MW603.76 g/mol
LogP6.46
Rot. Bonds9

About tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210116) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID18210116
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Nametert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C35H45N3O6/c1-22-10-19-28(23(2)20-22)30(31(40)36-25-13-17-27(43-9)18-14-25)38(34(3,4)5)32(41)29(37-33(42)44-35(6,7)8)21-24-11-15-26(39)16-12-24/h10-20,29-30,39H,21H2,1-9H3,(H,36,40)(H,37,42)
InChIKeyDJICQXPSMNRFNT-UHFFFAOYSA-N
XLogP6.46
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210131
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211826
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18211121
tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066739
tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18209978
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211252
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066604
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066588
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210941
tert-butyl N-[1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035494
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025264
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210116) is tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)cc2C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DJICQXPSMNRFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-22-10-19-28(23(2)20-22)30(31(40)36-25-13-17-27(43-9)18-14-25)38(34(3,4)5)32(41)29(37-33(42)44-35(6,7)8)21-24-11-15-26(39)16-12-24/h10-20,29-30,39H,21H2,1-9H3,(H,36,40)(H,37,42).
What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).