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

C25H40N4O6 — CID 18052509

IUPACtert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H40N4O6/c1-23(2,3)28-20(32)19(15-10-12-16(30)13-11-15)29(24(4,5)6)21(33)17(14-18(26)31)27-22(34)35-25(7,8)9/h10-13,17,19,30H,14H2,1-9H3,(H2,26,31)(H,27,34)(H,28,32)
InChIKeyVVNXNOKHGHEXEY-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.74
Rot. Bonds7

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

tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052509) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052509
Molecular FormulaC25H40N4O6
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Nametert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H40N4O6/c1-23(2,3)28-20(32)19(15-10-12-16(30)13-11-15)29(24(4,5)6)21(33)17(14-18(26)31)27-22(34)35-25(7,8)9/h10-13,17,19,30H,14H2,1-9H3,(H2,26,31)(H,27,34)(H,28,32)
InChIKeyVVNXNOKHGHEXEY-UHFFFAOYSA-N
XLogP2.74
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052508
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051369
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210061
tert-butyl N-[5-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064044
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-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063915
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035424
tert-butyl N-[4-amino-1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-tert-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052424
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049854
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049509
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051069
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052509) is tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is VVNXNOKHGHEXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-23(2,3)28-20(32)19(15-10-12-16(30)13-11-15)29(24(4,5)6)21(33)17(14-18(26)31)27-22(34)35-25(7,8)9/h10-13,17,19,30H,14H2,1-9H3,(H2,26,31)(H,27,34)(H,28,32).
What are the key properties of tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 2.74, 7 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-[tert-butyl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).