tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C35H53N3O4 — CID 18026249

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C35H53N3O4/c1-8-10-11-12-13-17-23-38(33(40)30(27(4)9-2)37-34(41)42-35(5,6)7)31(29-22-18-19-26(3)24-29)32(39)36-25-28-20-15-14-16-21-28/h14-16,18-22,24,27,30-31H,8-13,17,23,25H2,1-7H3,(H,36,39)(H,37,41)
InChIKeyJTRPXLIFYXIXDI-UHFFFAOYSA-N
MW579.83 g/mol
LogP7.48
Rot. Bonds16

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026249) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18026249
Molecular FormulaC35H53N3O4
Molecular Weight579.83 g/mol
Exact Mass579.40
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C35H53N3O4/c1-8-10-11-12-13-17-23-38(33(40)30(27(4)9-2)37-34(41)42-35(5,6)7)31(29-22-18-19-26(3)24-29)32(39)36-25-28-20-15-14-16-21-28/h14-16,18-22,24,27,30-31H,8-13,17,23,25H2,1-7H3,(H,36,39)(H,37,41)
InChIKeyJTRPXLIFYXIXDI-UHFFFAOYSA-N
XLogP7.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 57.48
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]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024254
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025994
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025574
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013424
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025960
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025589
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025019
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026459
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217086
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18013949
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024299
tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026249) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCc1ccccc1)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JTRPXLIFYXIXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-8-10-11-12-13-17-23-38(33(40)30(27(4)9-2)37-34(41)42-35(5,6)7)31(29-22-18-19-26(3)24-29)32(39)36-25-28-20-15-14-16-21-28/h14-16,18-22,24,27,30-31H,8-13,17,23,25H2,1-7H3,(H,36,39)(H,37,41).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 579.83 g/mol, XLogP of 7.48, 16 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]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).