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

C32H47N3O5 — CID 18046969

IUPACtert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2c(C)cccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C32H47N3O5/c1-20(2)19-25(34-30(38)40-32(8,9)10)29(37)35(31(5,6)7)27(26-21(3)13-12-14-22(26)4)28(36)33-23-15-17-24(39-11)18-16-23/h12-18,20,25,27H,19H2,1-11H3,(H,33,36)(H,34,38)
InChIKeyCPGOISSIZDKXIE-UHFFFAOYSA-N
MW553.74 g/mol
LogP6.56
Rot. Bonds9

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

tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046969) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18046969
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Nametert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2c(C)cccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C32H47N3O5/c1-20(2)19-25(34-30(38)40-32(8,9)10)29(37)35(31(5,6)7)27(26-21(3)13-12-14-22(26)4)28(36)33-23-15-17-24(39-11)18-16-23/h12-18,20,25,27H,19H2,1-11H3,(H,33,36)(H,34,38)
InChIKeyCPGOISSIZDKXIE-UHFFFAOYSA-N
XLogP6.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047824
tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046999
tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053809
tert-butyl N-[1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047509
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037279
tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013339
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047914
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042409
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045919
tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058366
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2c(C)cccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CPGOISSIZDKXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-20(2)19-25(34-30(38)40-32(8,9)10)29(37)35(31(5,6)7)27(26-21(3)13-12-14-22(26)4)28(36)33-23-15-17-24(39-11)18-16-23/h12-18,20,25,27H,19H2,1-11H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).