tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate

C23H28BrN3O4 — CID 42959152

IUPACtert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
SMILESCC(NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H28BrN3O4/c1-15(25-21(29)17-9-11-18(24)12-10-17)20(28)26-19-8-6-7-16(13-19)14-27(5)22(30)31-23(2,3)4/h6-13,15H,14H2,1-5H3,(H,25,29)(H,26,28)
InChIKeyKOHJFHJFGGKSST-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate (PubChem CID 42959152) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
PubChem CID42959152
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Nametert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
SMILESCC(NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H28BrN3O4/c1-15(25-21(29)17-9-11-18(24)12-10-17)20(28)26-19-8-6-7-16(13-19)14-27(5)22(30)31-23(2,3)4/h6-13,15H,14H2,1-5H3,(H,25,29)(H,26,28)
InChIKeyKOHJFHJFGGKSST-UHFFFAOYSA-N
XLogP4.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
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tert-butyl N-methyl-N-[[3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]phenyl]methyl]carbamate
CID 55851321
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
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methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
CID 107243030
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
tert-butyl N-[[3-[[3-(diethylsulfamoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647421
tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
CID 55647075
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate (CID 42959152) is tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate is CC(NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is KOHJFHJFGGKSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-15(25-21(29)17-9-11-18(24)12-10-17)20(28)26-19-8-6-7-16(13-19)14-27(5)22(30)31-23(2,3)4/h6-13,15H,14H2,1-5H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 490.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 42959152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).