tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H41N3O4 — CID 18038339

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C29H41N3O4/c1-9-32(27(34)24(19(2)3)31-28(35)36-29(6,7)8)25(23-16-20(4)15-21(5)17-23)26(33)30-18-22-13-11-10-12-14-22/h10-17,19,24-25H,9,18H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyUZSCQKKDWCLBPS-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.06
Rot. Bonds9

About tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038339) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038339
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C29H41N3O4/c1-9-32(27(34)24(19(2)3)31-28(35)36-29(6,7)8)25(23-16-20(4)15-21(5)17-23)26(33)30-18-22-13-11-10-12-14-22/h10-17,19,24-25H,9,18H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyUZSCQKKDWCLBPS-UHFFFAOYSA-N
XLogP5.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021074
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041759
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021809
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038804
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039029
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038744
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043919
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021524
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013544
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038170
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021089
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039824

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038339) is tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UZSCQKKDWCLBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-9-32(27(34)24(19(2)3)31-28(35)36-29(6,7)8)25(23-16-20(4)15-21(5)17-23)26(33)30-18-22-13-11-10-12-14-22/h10-17,19,24-25H,9,18H2,1-8H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).