tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H47N3O4 — CID 18047160

IUPACtert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(CC)cc1
InChIInChI=1S/C32H47N3O4/c1-9-11-20-35(30(37)27(21-22(3)4)34-31(38)39-32(6,7)8)28(25-18-16-24(10-2)17-19-25)29(36)33-26-15-13-12-14-23(26)5/h12-19,22,27-28H,9-11,20-21H2,1-8H3,(H,33,36)(H,34,38)
InChIKeyWIPGJWRERRBOTH-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.81
Rot. Bonds12

About tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047160) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18047160
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Nametert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(CC)cc1
InChIInChI=1S/C32H47N3O4/c1-9-11-20-35(30(37)27(21-22(3)4)34-31(38)39-32(6,7)8)28(25-18-16-24(10-2)17-19-25)29(36)33-26-15-13-12-14-23(26)5/h12-19,22,27-28H,9-11,20-21H2,1-8H3,(H,33,36)(H,34,38)
InChIKeyWIPGJWRERRBOTH-UHFFFAOYSA-N
XLogP6.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047100
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045450
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048780
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048810
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049080
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18047167
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035700
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215992
tert-butyl N-[4-amino-1-[butyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052710
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049152
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210367
tert-butyl N-[1-[ethyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047160) is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is WIPGJWRERRBOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-9-11-20-35(30(37)27(21-22(3)4)34-31(38)39-32(6,7)8)28(25-18-16-24(10-2)17-19-25)29(36)33-26-15-13-12-14-23(26)5/h12-19,22,27-28H,9-11,20-21H2,1-8H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 537.75 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).