3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid

C24H27BrN2O4 — CID 159635781

IUPAC3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C24H27BrN2O4/c1-14(2)22(23-15(3)19-13-17(25)7-10-20(19)31-23)26-18-8-5-16(6-9-18)24(30)27(4)12-11-21(28)29/h5-10,13-14,22,26H,11-12H2,1-4H3,(H,28,29)
InChIKeyKPAALGCCNOCHOC-UHFFFAOYSA-N
MW487.39 g/mol
LogP5.86
Rot. Bonds8

About 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 159635781) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID159635781
Molecular FormulaC24H27BrN2O4
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C24H27BrN2O4/c1-14(2)22(23-15(3)19-13-17(25)7-10-20(19)31-23)26-18-8-5-16(6-9-18)24(30)27(4)12-11-21(28)29/h5-10,13-14,22,26H,11-12H2,1-4H3,(H,28,29)
InChIKeyKPAALGCCNOCHOC-UHFFFAOYSA-N
XLogP5.86
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid (CID 159635781) is 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid is Cc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C(C)C)oc2ccc(Br)cc12.
What is the InChIKey of 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is KPAALGCCNOCHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-14(2)22(23-15(3)19-13-17(25)7-10-20(19)31-23)26-18-8-5-16(6-9-18)24(30)27(4)12-11-21(28)29/h5-10,13-14,22,26H,11-12H2,1-4H3,(H,28,29).
What are the key properties of 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 487.39 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 159635781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).