tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C29H40N4O6 — CID 18063915

IUPACtert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H40N4O6/c1-18-10-8-9-11-21(18)31-25(36)24(19-12-14-20(34)15-13-19)33(28(2,3)4)26(37)22(16-17-23(30)35)32-27(38)39-29(5,6)7/h8-15,22,24,34H,16-17H2,1-7H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyUEAKGKREADESNN-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.17
Rot. Bonds9

About tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063915) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18063915
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Nametert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H40N4O6/c1-18-10-8-9-11-21(18)31-25(36)24(19-12-14-20(34)15-13-19)33(28(2,3)4)26(37)22(16-17-23(30)35)32-27(38)39-29(5,6)7/h8-15,22,24,34H,16-17H2,1-7H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyUEAKGKREADESNN-UHFFFAOYSA-N
XLogP4.17
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063885
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063870
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063345
tert-butyl N-[5-amino-1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064020
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-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210067
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-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060705
tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062985
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064455
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064053
tert-butyl N-[4-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is UEAKGKREADESNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-18-10-8-9-11-21(18)31-25(36)24(19-12-14-20(34)15-13-19)33(28(2,3)4)26(37)22(16-17-23(30)35)32-27(38)39-29(5,6)7/h8-15,22,24,34H,16-17H2,1-7H3,(H2,30,35)(H,31,36)(H,32,38).
What are the key properties of tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).