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

C25H32N4O6 — CID 18049365

IUPACtert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1cccc(O)c1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N4O6/c1-15-9-6-7-12-18(15)27-22(32)21(16-10-8-11-17(30)13-16)29(5)23(33)19(14-20(26)31)28-24(34)35-25(2,3)4/h6-13,19,21,30H,14H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyDOCRAWOTDYGLFR-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.61
Rot. Bonds8

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

tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049365) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049365
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nametert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1cccc(O)c1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N4O6/c1-15-9-6-7-12-18(15)27-22(32)21(16-10-8-11-17(30)13-16)29(5)23(33)19(14-20(26)31)28-24(34)35-25(2,3)4/h6-13,19,21,30H,14H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyDOCRAWOTDYGLFR-UHFFFAOYSA-N
XLogP2.61
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049650
tert-butyl N-[4-amino-1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049515
tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053925
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064470
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060855
tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053610
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055350
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053655
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057345
tert-butyl N-[4-amino-1-[2-hydroxyethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051000
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053643
tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049365) is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1cccc(O)c1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is DOCRAWOTDYGLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-15-9-6-7-12-18(15)27-22(32)21(16-10-8-11-17(30)13-16)29(5)23(33)19(14-20(26)31)28-24(34)35-25(2,3)4/h6-13,19,21,30H,14H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 484.55 g/mol, XLogP of 2.61, 8 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-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).