tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H39N3O5 — CID 18034394

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C28H39N3O5/c1-7-16-31(26(34)23(18-32)30-27(35)36-28(4,5)6)24(22-15-11-12-19(2)20(22)3)25(33)29-17-21-13-9-8-10-14-21/h8-15,23-24,32H,7,16-18H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyFGSVAATWCFRSCY-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.79
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034394) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18034394
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C28H39N3O5/c1-7-16-31(26(34)23(18-32)30-27(35)36-28(4,5)6)24(22-15-11-12-19(2)20(22)3)25(33)29-17-21-13-9-8-10-14-21/h8-15,23-24,32H,7,16-18H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyFGSVAATWCFRSCY-UHFFFAOYSA-N
XLogP3.79
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037529
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-tert-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035534
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217251
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054059
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034244
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036989
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036385
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037527
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032489
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034220
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052889
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034394) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is FGSVAATWCFRSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-7-16-31(26(34)23(18-32)30-27(35)36-28(4,5)6)24(22-15-11-12-19(2)20(22)3)25(33)29-17-21-13-9-8-10-14-21/h8-15,23-24,32H,7,16-18H2,1-6H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 3.79, 10 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-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).