tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

C32H47N3O5 — CID 18037650

IUPACtert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1
InChIInChI=1S/C32H47N3O5/c1-7-8-9-10-11-14-20-35(30(38)27(22-36)34-31(39)40-32(4,5)6)28(25-18-15-16-23(2)21-25)29(37)33-26-19-13-12-17-24(26)3/h12-13,15-19,21,27-28,36H,7-11,14,20,22H2,1-6H3,(H,33,37)(H,34,39)
InChIKeyLZYGAYUEJXHZAO-UHFFFAOYSA-N
MW553.74 g/mol
LogP6.06
Rot. Bonds14

About tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18037650) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18037650
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Nametert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1
InChIInChI=1S/C32H47N3O5/c1-7-8-9-10-11-14-20-35(30(38)27(22-36)34-31(39)40-32(4,5)6)28(25-18-15-16-23(2)21-25)29(37)33-26-19-13-12-17-24(26)3/h12-13,15-19,21,27-28,36H,7-11,14,20,22H2,1-6H3,(H,33,37)(H,34,39)
InChIKeyLZYGAYUEJXHZAO-UHFFFAOYSA-N
XLogP6.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.06
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-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-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-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037860
tert-butyl N-[3-hydroxy-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037643
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037425
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060120
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035700
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217777
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049080
tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053925
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216637
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065985
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037487
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18037650) is tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LZYGAYUEJXHZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-7-8-9-10-11-14-20-35(30(38)27(22-36)34-31(39)40-32(4,5)6)28(25-18-15-16-23(2)21-25)29(37)33-26-19-13-12-17-24(26)3/h12-13,15-19,21,27-28,36H,7-11,14,20,22H2,1-6H3,(H,33,37)(H,34,39).
What are the key properties of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 6.06, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).