tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H45N3O5 — CID 18210441

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C35H45N3O5/c1-7-8-21-38(33(41)29(37-34(42)43-35(4,5)6)22-26-17-19-28(39)20-18-26)31(30-24(2)13-12-14-25(30)3)32(40)36-23-27-15-10-9-11-16-27/h9-20,29,31,39H,7-8,21-23H2,1-6H3,(H,36,40)(H,37,42)
InChIKeyYWPSRYBMOXBNEY-UHFFFAOYSA-N
MW587.76 g/mol
LogP6.13
Rot. Bonds12

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210441) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID18210441
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C35H45N3O5/c1-7-8-21-38(33(41)29(37-34(42)43-35(4,5)6)22-26-17-19-28(39)20-18-26)31(30-24(2)13-12-14-25(30)3)32(40)36-23-27-15-10-9-11-16-27/h9-20,29,31,39H,7-8,21-23H2,1-6H3,(H,36,40)(H,37,42)
InChIKeyYWPSRYBMOXBNEY-UHFFFAOYSA-N
XLogP6.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210231
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217851
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216081
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211579
methyl 2-[[2-(2,6-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217289
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218134
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066629
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036989
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-tert-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210156
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212166
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217251
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210441) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YWPSRYBMOXBNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-7-8-21-38(33(41)29(37-34(42)43-35(4,5)6)22-26-17-19-28(39)20-18-26)31(30-24(2)13-12-14-25(30)3)32(40)36-23-27-15-10-9-11-16-27/h9-20,29,31,39H,7-8,21-23H2,1-6H3,(H,36,40)(H,37,42).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 587.76 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).