tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H47N3O4 — CID 18217086

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C36H47N3O4/c1-6-7-8-15-23-39(34(41)31(25-28-18-11-9-12-19-28)38-35(42)43-36(3,4)5)32(30-22-16-17-27(2)24-30)33(40)37-26-29-20-13-10-14-21-29/h9-14,16-22,24,31-32H,6-8,15,23,25-26H2,1-5H3,(H,37,40)(H,38,42)
InChIKeyCUBYPQZBELNPAS-UHFFFAOYSA-N
MW585.79 g/mol
LogP6.90
Rot. Bonds14

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217086) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18217086
Molecular FormulaC36H47N3O4
Molecular Weight585.79 g/mol
Exact Mass585.36
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C36H47N3O4/c1-6-7-8-15-23-39(34(41)31(25-28-18-11-9-12-19-28)38-35(42)43-36(3,4)5)32(30-22-16-17-27(2)24-30)33(40)37-26-29-20-13-10-14-21-29/h9-14,16-22,24,31-32H,6-8,15,23,25-26H2,1-5H3,(H,37,40)(H,38,42)
InChIKeyCUBYPQZBELNPAS-UHFFFAOYSA-N
XLogP6.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217956
tert-butyl N-[1-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215944
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013424
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031949
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18217093
tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
CID 18216522
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-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026249
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036914
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211952
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060569
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217086) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is CUBYPQZBELNPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-6-7-8-15-23-39(34(41)31(25-28-18-11-9-12-19-28)38-35(42)43-36(3,4)5)32(30-22-16-17-27(2)24-30)33(40)37-26-29-20-13-10-14-21-29/h9-14,16-22,24,31-32H,6-8,15,23,25-26H2,1-5H3,(H,37,40)(H,38,42).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).