2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid

C36H41N3O5 — CID 135330171

IUPAC2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(CC(=O)O)CC3)c3cccc(-c4coc(C5CC5)n4)c3)CC2)cc1C#N
InChIInChI=1S/C36H41N3O5/c1-43-33-16-15-28(18-30(33)20-37)25-9-7-24(8-10-25)21-39(36(42)27-11-5-23(6-12-27)17-34(40)41)31-4-2-3-29(19-31)32-22-44-35(38-32)26-13-14-26/h2-4,15-16,18-19,22-27H,5-14,17,21H2,1H3,(H,40,41)
InChIKeyGZSIIIZJPGFKIY-UHFFFAOYSA-N
MW595.74 g/mol
LogP7.69
Rot. Bonds10

About 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid

2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid (PubChem CID 135330171) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid
PubChem CID135330171
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(CC(=O)O)CC3)c3cccc(-c4coc(C5CC5)n4)c3)CC2)cc1C#N
InChIInChI=1S/C36H41N3O5/c1-43-33-16-15-28(18-30(33)20-37)25-9-7-24(8-10-25)21-39(36(42)27-11-5-23(6-12-27)17-34(40)41)31-4-2-3-29(19-31)32-22-44-35(38-32)26-13-14-26/h2-4,15-16,18-19,22-27H,5-14,17,21H2,1H3,(H,40,41)
InChIKeyGZSIIIZJPGFKIY-UHFFFAOYSA-N
XLogP7.69
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid (CID 135330171) is 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid is COc1ccc(C2CCC(CN(C(=O)C3CCC(CC(=O)O)CC3)c3cccc(-c4coc(C5CC5)n4)c3)CC2)cc1C#N.
What is the InChIKey of 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid?
The InChIKey is GZSIIIZJPGFKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-43-33-16-15-28(18-30(33)20-37)25-9-7-24(8-10-25)21-39(36(42)27-11-5-23(6-12-27)17-34(40)41)31-4-2-3-29(19-31)32-22-44-35(38-32)26-13-14-26/h2-4,15-16,18-19,22-27H,5-14,17,21H2,1H3,(H,40,41).
What are the key properties of 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid?
2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid has a molecular weight of 595.74 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl]acetic acid is sourced from PubChem (CID 135330171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).