tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C28H38N4O7 — CID 18052789

IUPACtert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-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)c1cccc(O)c1
InChIInChI=1S/C28H38N4O7/c1-6-7-15-32(26(36)22(17-23(29)34)31-27(37)39-28(2,3)4)24(18-9-8-10-20(33)16-18)25(35)30-19-11-13-21(38-5)14-12-19/h8-14,16,22,24,33H,6-7,15,17H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)
InChIKeyOTVLOJXICNKYLM-UHFFFAOYSA-N
MW542.63 g/mol
LogP3.48
Rot. Bonds12

About tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052789) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052789
Molecular FormulaC28H38N4O7
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Nametert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-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)c1cccc(O)c1
InChIInChI=1S/C28H38N4O7/c1-6-7-15-32(26(36)22(17-23(29)34)31-27(37)39-28(2,3)4)24(18-9-8-10-20(33)16-18)25(35)30-19-11-13-21(38-5)14-12-19/h8-14,16,22,24,33H,6-7,15,17H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)
InChIKeyOTVLOJXICNKYLM-UHFFFAOYSA-N
XLogP3.48
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054424
tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060199
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-[butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052774
tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053989
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-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062479
tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049939
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054783
tert-butyl N-[1-[butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210251
tert-butyl N-[1-[butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047059

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052789) is tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-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)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is OTVLOJXICNKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7/c1-6-7-15-32(26(36)22(17-23(29)34)31-27(37)39-28(2,3)4)24(18-9-8-10-20(33)16-18)25(35)30-19-11-13-21(38-5)14-12-19/h8-14,16,22,24,33H,6-7,15,17H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37).
What are the key properties of tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 542.63 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).