3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

C32H37N3O6 — CID 66777368

IUPAC3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1cc(COc2ccc3oc(C(Nc4ccc(C(=O)N(C)CCC(=O)O)cc4)C4CCCCC4)c(C)c3c2)no1
InChIInChI=1S/C32H37N3O6/c1-20-17-25(34-41-20)19-39-26-13-14-28-27(18-26)21(2)31(40-28)30(22-7-5-4-6-8-22)33-24-11-9-23(10-12-24)32(38)35(3)16-15-29(36)37/h9-14,17-18,22,30,33H,4-8,15-16,19H2,1-3H3,(H,36,37)
InChIKeyYYLIWKGXXMFCJE-UHFFFAOYSA-N
MW559.66 g/mol
LogP6.90
Rot. Bonds11

About 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777368) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777368
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Name3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1cc(COc2ccc3oc(C(Nc4ccc(C(=O)N(C)CCC(=O)O)cc4)C4CCCCC4)c(C)c3c2)no1
InChIInChI=1S/C32H37N3O6/c1-20-17-25(34-41-20)19-39-26-13-14-28-27(18-26)21(2)31(40-28)30(22-7-5-4-6-8-22)33-24-11-9-23(10-12-24)32(38)35(3)16-15-29(36)37/h9-14,17-18,22,30,33H,4-8,15-16,19H2,1-3H3,(H,36,37)
InChIKeyYYLIWKGXXMFCJE-UHFFFAOYSA-N
XLogP6.90
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777368) is 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is Cc1cc(COc2ccc3oc(C(Nc4ccc(C(=O)N(C)CCC(=O)O)cc4)C4CCCCC4)c(C)c3c2)no1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is YYLIWKGXXMFCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-20-17-25(34-41-20)19-39-26-13-14-28-27(18-26)21(2)31(40-28)30(22-7-5-4-6-8-22)33-24-11-9-23(10-12-24)32(38)35(3)16-15-29(36)37/h9-14,17-18,22,30,33H,4-8,15-16,19H2,1-3H3,(H,36,37).
What are the key properties of 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 559.66 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).