3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid

C34H41F3N4O11 — CID 118292735

IUPAC3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)O)=NO1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H40N4O9.C2HF3O2/c1-30(2,3)43-26(39)17-32(18-27(40)44-31(4,5)6)16-24(36-45-32)23-15-22(13-9-19(23)10-14-25(37)38)42-28(41)20-7-11-21(12-8-20)35-29(33)34;3-2(4,5)1(6)7/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H,37,38)(H4,33,34,35);(H,6,7)
InChIKeyNVOYVKOKBLDKJE-UHFFFAOYSA-N
MW738.71 g/mol
LogP4.79
Rot. Bonds11

About 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118292735) has the molecular formula C34H41F3N4O11 and a molecular weight of 738.71 g/mol. Its IUPAC name is 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID118292735
Molecular FormulaC34H41F3N4O11
Molecular Weight738.71 g/mol
Exact Mass738.27
IUPAC Name3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)O)=NO1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H40N4O9.C2HF3O2/c1-30(2,3)43-26(39)17-32(18-27(40)44-31(4,5)6)16-24(36-45-32)23-15-22(13-9-19(23)10-14-25(37)38)42-28(41)20-7-11-21(12-8-20)35-29(33)34;3-2(4,5)1(6)7/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H,37,38)(H4,33,34,35);(H,6,7)
InChIKeyNVOYVKOKBLDKJE-UHFFFAOYSA-N
XLogP4.79
TPSA239.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.71
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 118292735) is 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)O)=NO1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NVOYVKOKBLDKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O9.C2HF3O2/c1-30(2,3)43-26(39)17-32(18-27(40)44-31(4,5)6)16-24(36-45-32)23-15-22(13-9-19(23)10-14-25(37)38)42-28(41)20-7-11-21(12-8-20)35-29(33)34;3-2(4,5)1(6)7/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H,37,38)(H4,33,34,35);(H,6,7).
What are the key properties of 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 738.71 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118292735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).