tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

C25H41N3O4 — CID 18019405

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C25H41N3O4/c1-9-11-15-26-22(30)21(19-14-12-13-18(3)16-19)28(25(7,8)10-2)20(29)17-27-23(31)32-24(4,5)6/h12-14,16,21H,9-11,15,17H2,1-8H3,(H,26,30)(H,27,31)
InChIKeyXYCIWZYLSAYILJ-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.49
Rot. Bonds10

About tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019405) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019405
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C25H41N3O4/c1-9-11-15-26-22(30)21(19-14-12-13-18(3)16-19)28(25(7,8)10-2)20(29)17-27-23(31)32-24(4,5)6/h12-14,16,21H,9-11,15,17H2,1-8H3,(H,26,30)(H,27,31)
InChIKeyXYCIWZYLSAYILJ-UHFFFAOYSA-N
XLogP4.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019615
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015415
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015700
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053605
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016840
tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018552
tert-butyl N-[4-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate
CID 18047907
tert-butyl N-[2-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018387
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019368
tert-butyl N-[2-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019439
tert-butyl N-[2-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015987
ethyl 3-[[2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18019371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019405) is tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1cccc(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is XYCIWZYLSAYILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-9-11-15-26-22(30)21(19-14-12-13-18(3)16-19)28(25(7,8)10-2)20(29)17-27-23(31)32-24(4,5)6/h12-14,16,21H,9-11,15,17H2,1-8H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).