2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid

C28H27F3N4O8 — CID 118292850

IUPAC2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3=NOC(CC(=O)O)(C(=O)OC(=O)C(F)(F)F)C3)c2)cc1
InChIInChI=1S/C28H27F3N4O8/c29-28(30,31)25(40)42-24(39)27(14-22(36)37)13-21(35-43-27)20-12-18(10-11-19(20)15-4-2-1-3-5-15)41-23(38)16-6-8-17(9-7-16)34-26(32)33/h6-12,15H,1-5,13-14H2,(H,36,37)(H4,32,33,34)
InChIKeyOJHGZNNLOJJPNC-UHFFFAOYSA-N
MW604.54 g/mol
LogP3.83
Rot. Bonds8

About 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid

2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 118292850) has the molecular formula C28H27F3N4O8 and a molecular weight of 604.54 g/mol. Its IUPAC name is 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID118292850
Molecular FormulaC28H27F3N4O8
Molecular Weight604.54 g/mol
Exact Mass604.18
IUPAC Name2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3=NOC(CC(=O)O)(C(=O)OC(=O)C(F)(F)F)C3)c2)cc1
InChIInChI=1S/C28H27F3N4O8/c29-28(30,31)25(40)42-24(39)27(14-22(36)37)13-21(35-43-27)20-12-18(10-11-19(20)15-4-2-1-3-5-15)41-23(38)16-6-8-17(9-7-16)34-26(32)33/h6-12,15H,1-5,13-14H2,(H,36,37)(H4,32,33,34)
InChIKeyOJHGZNNLOJJPNC-UHFFFAOYSA-N
XLogP3.83
TPSA192.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.54
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid (CID 118292850) is 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3=NOC(CC(=O)O)(C(=O)OC(=O)C(F)(F)F)C3)c2)cc1.
What is the InChIKey of 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is OJHGZNNLOJJPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O8/c29-28(30,31)25(40)42-24(39)27(14-22(36)37)13-21(35-43-27)20-12-18(10-11-19(20)15-4-2-1-3-5-15)41-23(38)16-6-8-17(9-7-16)34-26(32)33/h6-12,15H,1-5,13-14H2,(H,36,37)(H4,32,33,34).
What are the key properties of 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid?
2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 604.54 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 118292850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).