tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C29H40N4O6 — CID 18052774

IUPACtert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H40N4O6/c1-7-8-17-33(27(36)23(18-24(30)34)32-28(37)39-29(3,4)5)25(20-11-9-19(2)10-12-20)26(35)31-21-13-15-22(38-6)16-14-21/h9-16,23,25H,7-8,17-18H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyABPPDQLZYOKZQQ-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.08
Rot. Bonds12

About tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052774) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052774
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Nametert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H40N4O6/c1-7-8-17-33(27(36)23(18-24(30)34)32-28(37)39-29(3,4)5)25(20-11-9-19(2)10-12-20)26(35)31-21-13-15-22(38-6)16-14-21/h9-16,23,25H,7-8,17-18H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyABPPDQLZYOKZQQ-UHFFFAOYSA-N
XLogP4.08
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[hexyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053944
tert-butyl N-[4-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054424
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049354
tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052789
tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053389
tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052729
tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054619
tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054049
tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050209
tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052849
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052204
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065989

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052774) is tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ABPPDQLZYOKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-7-8-17-33(27(36)23(18-24(30)34)32-28(37)39-29(3,4)5)25(20-11-9-19(2)10-12-20)26(35)31-21-13-15-22(38-6)16-14-21/h9-16,23,25H,7-8,17-18H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).