5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C28H29F3N4O9 — CID 118292849

IUPAC5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3=NOC(CC(=O)O)(C(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4O7.C2HF3O2/c27-25(28)29-17-8-6-16(7-9-17)23(33)36-18-10-11-19(15-4-2-1-3-5-15)20(12-18)21-13-26(24(34)35,37-30-21)14-22(31)32;3-2(4,5)1(6)7/h6-12,15H,1-5,13-14H2,(H,31,32)(H,34,35)(H4,27,28,29);(H,6,7)
InChIKeyXVGRGVCTHMHVQV-UHFFFAOYSA-N
MW622.55 g/mol
LogP3.91
Rot. Bonds8

About 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118292849) has the molecular formula C28H29F3N4O9 and a molecular weight of 622.55 g/mol. Its IUPAC name is 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118292849
Molecular FormulaC28H29F3N4O9
Molecular Weight622.55 g/mol
Exact Mass622.19
IUPAC Name5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3=NOC(CC(=O)O)(C(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4O7.C2HF3O2/c27-25(28)29-17-8-6-16(7-9-17)23(33)36-18-10-11-19(15-4-2-1-3-5-15)20(12-18)21-13-26(24(34)35,37-30-21)14-22(31)32;3-2(4,5)1(6)7/h6-12,15H,1-5,13-14H2,(H,31,32)(H,34,35)(H4,27,28,29);(H,6,7)
InChIKeyXVGRGVCTHMHVQV-UHFFFAOYSA-N
XLogP3.91
TPSA224.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118292849) is 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3=NOC(CC(=O)O)(C(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XVGRGVCTHMHVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7.C2HF3O2/c27-25(28)29-17-8-6-16(7-9-17)23(33)36-18-10-11-19(15-4-2-1-3-5-15)20(12-18)21-13-26(24(34)35,37-30-21)14-22(31)32;3-2(4,5)1(6)7/h6-12,15H,1-5,13-14H2,(H,31,32)(H,34,35)(H4,27,28,29);(H,6,7).
What are the key properties of 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 622.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118292849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).