tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

C27H36N4O6 — CID 18049844

IUPACtert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(O)c(C)c1
InChIInChI=1S/C27H36N4O6/c1-6-31(25(35)20(15-22(28)33)30-26(36)37-27(3,4)5)23(19-12-13-21(32)17(2)14-19)24(34)29-16-18-10-8-7-9-11-18/h7-14,20,23,32H,6,15-16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyCRFMXIQYYXXXLZ-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.68
Rot. Bonds10

About tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049844) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049844
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(O)c(C)c1
InChIInChI=1S/C27H36N4O6/c1-6-31(25(35)20(15-22(28)33)30-26(36)37-27(3,4)5)23(19-12-13-21(32)17(2)14-19)24(34)29-16-18-10-8-7-9-11-18/h7-14,20,23,32H,6,15-16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyCRFMXIQYYXXXLZ-UHFFFAOYSA-N
XLogP2.68
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050414
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049619
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050984
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052934
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213031
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-tert-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035594
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051164
tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18055550
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052859
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18050705
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055274
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015074

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049844) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is CRFMXIQYYXXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-6-31(25(35)20(15-22(28)33)30-26(36)37-27(3,4)5)23(19-12-13-21(32)17(2)14-19)24(34)29-16-18-10-8-7-9-11-18/h7-14,20,23,32H,6,15-16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).