tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H43N3O4 — CID 18038036

IUPACtert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O4/c1-10-12-18(5)27-23(30)22(20-15-13-19(11-2)14-16-20)29(9)24(31)21(17(3)4)28-25(32)33-26(6,7)8/h13-18,21-22H,10-12H2,1-9H3,(H,27,30)(H,28,32)
InChIKeyOSFPLSNRLPLFBW-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.60
Rot. Bonds10

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038036) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038036
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O4/c1-10-12-18(5)27-23(30)22(20-15-13-19(11-2)14-16-20)29(9)24(31)21(17(3)4)28-25(32)33-26(6,7)8/h13-18,21-22H,10-12H2,1-9H3,(H,27,30)(H,28,32)
InChIKeyOSFPLSNRLPLFBW-UHFFFAOYSA-N
XLogP4.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038891
tert-butyl N-[1-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021221
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042251
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038171
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18037973
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012386
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010391
tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046871
tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063116
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038605
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038036) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OSFPLSNRLPLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-10-12-18(5)27-23(30)22(20-15-13-19(11-2)14-16-20)29(9)24(31)21(17(3)4)28-25(32)33-26(6,7)8/h13-18,21-22H,10-12H2,1-9H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.60, 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-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).