tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H49N3O4 — CID 18046968

IUPACtert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(C)c1NC(=O)C(c1c(C)cccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H49N3O4/c1-20(2)19-25(34-31(39)40-33(10,11)12)30(38)36(32(7,8)9)28(26-21(3)15-13-16-22(26)4)29(37)35-27-23(5)17-14-18-24(27)6/h13-18,20,25,28H,19H2,1-12H3,(H,34,39)(H,35,37)
InChIKeyYTLVVLIEMMSPSN-UHFFFAOYSA-N
MW551.77 g/mol
LogP7.17
Rot. Bonds8

About tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046968) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18046968
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(C)c1NC(=O)C(c1c(C)cccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H49N3O4/c1-20(2)19-25(34-31(39)40-33(10,11)12)30(38)36(32(7,8)9)28(26-21(3)15-13-16-22(26)4)29(37)35-27-23(5)17-14-18-24(27)6/h13-18,20,25,28H,19H2,1-12H3,(H,34,39)(H,35,37)
InChIKeyYTLVVLIEMMSPSN-UHFFFAOYSA-N
XLogP7.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046969
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044403
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047823
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049248
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046112
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043593
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045257
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047508
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013338
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042408
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058173
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046968) is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1c(C)cccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YTLVVLIEMMSPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-20(2)19-25(34-31(39)40-33(10,11)12)30(38)36(32(7,8)9)28(26-21(3)15-13-16-22(26)4)29(37)35-27-23(5)17-14-18-24(27)6/h13-18,20,25,28H,19H2,1-12H3,(H,34,39)(H,35,37).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).