tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate

C23H28BrN3O4 — CID 108918576

IUPACtert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)CCc2ccccc2Br)c1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(30)26-15-21(29)25-14-16-7-6-9-18(13-16)27-20(28)12-11-17-8-4-5-10-19(17)24/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyGBCZZLIVNGNNFE-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108918576) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108918576
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Nametert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)CCc2ccccc2Br)c1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(30)26-15-21(29)25-14-16-7-6-9-18(13-16)27-20(28)12-11-17-8-4-5-10-19(17)24/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyGBCZZLIVNGNNFE-UHFFFAOYSA-N
XLogP4.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[2-[[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918556
tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918374
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[2-oxo-2-[3-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]anilino]ethyl]carbamate
CID 108918405
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108918576) is tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)CCc2ccccc2Br)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is GBCZZLIVNGNNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(30)26-15-21(29)25-14-16-7-6-9-18(13-16)27-20(28)12-11-17-8-4-5-10-19(17)24/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 490.40 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).