[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid

C22H28BrN3O5 — CID 67186748

IUPAC[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1CCC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)CC1)C(=O)O
InChIInChI=1S/C22H28BrN3O5/c1-22(2,3)26(21(29)30)11-12-4-6-13(7-5-12)20(28)25-17-15-10-14(23)8-9-16(15)31-18(17)19(24)27/h8-10,12-13H,4-7,11H2,1-3H3,(H2,24,27)(H,25,28)(H,29,30)
InChIKeyMTMMGTLJTCFHTJ-UHFFFAOYSA-N
MW494.39 g/mol
LogP4.82
Rot. Bonds5

About [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid

[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid (PubChem CID 67186748) has the molecular formula C22H28BrN3O5 and a molecular weight of 494.39 g/mol. Its IUPAC name is [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid
PubChem CID67186748
Molecular FormulaC22H28BrN3O5
Molecular Weight494.39 g/mol
Exact Mass493.12
IUPAC Name[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC1CCC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)CC1)C(=O)O
InChIInChI=1S/C22H28BrN3O5/c1-22(2,3)26(21(29)30)11-12-4-6-13(7-5-12)20(28)25-17-15-10-14(23)8-9-16(15)31-18(17)19(24)27/h8-10,12-13H,4-7,11H2,1-3H3,(H2,24,27)(H,25,28)(H,29,30)
InChIKeyMTMMGTLJTCFHTJ-UHFFFAOYSA-N
XLogP4.82
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid (CID 67186748) is [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(CC1CCC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)CC1)C(=O)O.
What is the InChIKey of [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid?
The InChIKey is MTMMGTLJTCFHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O5/c1-22(2,3)26(21(29)30)11-12-4-6-13(7-5-12)20(28)25-17-15-10-14(23)8-9-16(15)31-18(17)19(24)27/h8-10,12-13H,4-7,11H2,1-3H3,(H2,24,27)(H,25,28)(H,29,30).
What are the key properties of [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid?
[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid has a molecular weight of 494.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 67186748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).