tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

C28H39N3O4 — CID 18011909

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C)c1C(C(=O)NCc1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H39N3O4/c1-18(2)31(26(33)21(5)30-27(34)35-28(6,7)8)24(23-19(3)13-12-14-20(23)4)25(32)29-17-22-15-10-9-11-16-22/h9-16,18,21,24H,17H2,1-8H3,(H,29,32)(H,30,34)
InChIKeySQDLRWBWGXEMAB-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.81
Rot. Bonds8

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011909) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011909
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C)c1C(C(=O)NCc1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H39N3O4/c1-18(2)31(26(33)21(5)30-27(34)35-28(6,7)8)24(23-19(3)13-12-14-20(23)4)25(32)29-17-22-15-10-9-11-16-22/h9-16,18,21,24H,17H2,1-8H3,(H,29,32)(H,30,34)
InChIKeySQDLRWBWGXEMAB-UHFFFAOYSA-N
XLogP4.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013334
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011939
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037274
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011024
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057449
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011908
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012419
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013244
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215286
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18011954
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045929
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (CID 18011909) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)NCc1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SQDLRWBWGXEMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-18(2)31(26(33)21(5)30-27(34)35-28(6,7)8)24(23-19(3)13-12-14-20(23)4)25(32)29-17-22-15-10-9-11-16-22/h9-16,18,21,24H,17H2,1-8H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 4.81, 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-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).