tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H41N3O4 — CID 18040013

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)C)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C26H41N3O4/c1-10-15-29(24(31)21(17(3)4)28-25(32)33-26(7,8)9)22(23(30)27-18(5)6)20-14-12-13-19(11-2)16-20/h11-14,16-18,21-22H,2,10,15H2,1,3-9H3,(H,27,30)(H,28,32)
InChIKeyZJFCARGXJSASIG-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.68
Rot. Bonds10

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040013) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18040013
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)C)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C26H41N3O4/c1-10-15-29(24(31)21(17(3)4)28-25(32)33-26(7,8)9)22(23(30)27-18(5)6)20-14-12-13-19(11-2)16-20/h11-14,16-18,21-22H,2,10,15H2,1,3-9H3,(H,27,30)(H,28,32)
InChIKeyZJFCARGXJSASIG-UHFFFAOYSA-N
XLogP4.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-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-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022628
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022916
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042582
tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039443
tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024053
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039735
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043159
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039956
tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054548
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043442
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043157
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042294

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040013) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)C)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZJFCARGXJSASIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-10-15-29(24(31)21(17(3)4)28-25(32)33-26(7,8)9)22(23(30)27-18(5)6)20-14-12-13-19(11-2)16-20/h11-14,16-18,21-22H,2,10,15H2,1,3-9H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).