tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

C29H39N3O4 — CID 18012450

IUPACtert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1cccc(C)c1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C29H39N3O4/c1-17-13-11-14-22(20(17)4)25(26(33)31-23-15-10-9-12-18(23)2)32(24-16-19(24)3)27(34)21(5)30-28(35)36-29(6,7)8/h9-15,19,21,24-25H,16H2,1-8H3,(H,30,35)(H,31,33)
InChIKeyZVZWNUBPQMKJJH-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.44
Rot. Bonds7

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012450) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18012450
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Nametert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1cccc(C)c1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C29H39N3O4/c1-17-13-11-14-22(20(17)4)25(26(33)31-23-15-10-9-12-18(23)2)32(24-16-19(24)3)27(34)21(5)30-28(35)36-29(6,7)8/h9-15,19,21,24-25H,16H2,1-8H3,(H,30,35)(H,31,33)
InChIKeyZVZWNUBPQMKJJH-UHFFFAOYSA-N
XLogP5.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012451
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046620
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012423
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012243
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023880
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215512
tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046365
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18035040
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046695
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012265
tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215257
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 18012450) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1cccc(C)c1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZVZWNUBPQMKJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-17-13-11-14-22(20(17)4)25(26(33)31-23-15-10-9-12-18(23)2)32(24-16-19(24)3)27(34)21(5)30-28(35)36-29(6,7)8/h9-15,19,21,24-25H,16H2,1-8H3,(H,30,35)(H,31,33).
What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 493.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).