tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H39N3O5 — CID 18034533

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H39N3O5/c1-17(2)31(26(34)22(16-32)29-27(35)36-28(6,7)8)24(21-14-12-18(3)13-15-21)25(33)30-23-19(4)10-9-11-20(23)5/h9-15,17,22,24,32H,16H2,1-8H3,(H,29,35)(H,30,33)
InChIKeyMCEHYWLQNRJSJJ-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.41
Rot. Bonds8

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034533) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18034533
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H39N3O5/c1-17(2)31(26(34)22(16-32)29-27(35)36-28(6,7)8)24(21-14-12-18(3)13-15-21)25(33)30-23-19(4)10-9-11-20(23)5/h9-15,17,22,24,32H,16H2,1-8H3,(H,29,35)(H,30,33)
InChIKeyMCEHYWLQNRJSJJ-UHFFFAOYSA-N
XLogP4.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037098
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032823
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036048
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034515
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034667
tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053058
tert-butyl N-[3-hydroxy-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034534
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057378
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059898
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032343
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037095
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034533) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is MCEHYWLQNRJSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-17(2)31(26(34)22(16-32)29-27(35)36-28(6,7)8)24(21-14-12-18(3)13-15-21)25(33)30-23-19(4)10-9-11-20(23)5/h9-15,17,22,24,32H,16H2,1-8H3,(H,29,35)(H,30,33).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).