tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

C32H47N3O5 — CID 18020778

IUPACtert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)c(C)c1
InChIInChI=1S/C32H47N3O5/c1-8-9-10-11-12-13-19-35(27(37)21-33-31(39)40-32(5,6)7)29(25-17-18-26(36)24(4)20-25)30(38)34-28-22(2)15-14-16-23(28)3/h14-18,20,29,36H,8-13,19,21H2,1-7H3,(H,33,39)(H,34,38)
InChIKeyLMKHQEWBNAWGEM-UHFFFAOYSA-N
MW553.74 g/mol
LogP6.71
Rot. Bonds13

About tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (PubChem CID 18020778) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
PubChem CID18020778
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)c(C)c1
InChIInChI=1S/C32H47N3O5/c1-8-9-10-11-12-13-19-35(27(37)21-33-31(39)40-32(5,6)7)29(25-17-18-26(36)24(4)20-25)30(38)34-28-22(2)15-14-16-23(28)3/h14-18,20,29,36H,8-13,19,21H2,1-7H3,(H,33,39)(H,34,38)
InChIKeyLMKHQEWBNAWGEM-UHFFFAOYSA-N
XLogP6.71
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]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-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020770
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017073
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019343
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019351
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060393
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017253
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020522
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020565
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066378
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015033
tert-butyl N-[2-[ethyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015645
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (CID 18020778) is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The InChIKey is LMKHQEWBNAWGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-8-9-10-11-12-13-19-35(27(37)21-33-31(39)40-32(5,6)7)29(25-17-18-26(36)24(4)20-25)30(38)34-28-22(2)15-14-16-23(28)3/h14-18,20,29,36H,8-13,19,21H2,1-7H3,(H,33,39)(H,34,38).
What are the key properties of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 6.71, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).