tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate

C26H25F4N3O6S2 — CID 58643037

IUPACtert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CCN1C(=O)S/C(=C\c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)C1=O)C(N)=O
InChIInChI=1S/C26H25F4N3O6S2/c1-25(2,3)39-21(35)11-18(22(31)36)32-20(34)6-7-33-23(37)19(41-24(33)38)10-15-8-14(12-40-15)13-4-5-17(27)16(9-13)26(28,29)30/h4-5,8-10,12,18H,6-7,11H2,1-3H3,(H2,31,36)(H,32,34)/b19-10-/t18-/m0/s1
InChIKeyZCNKMYAFBDMHOQ-LTUPMRBCSA-N
MW615.63 g/mol
LogP4.70
Rot. Bonds9

About tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate

tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate (PubChem CID 58643037) has the molecular formula C26H25F4N3O6S2 and a molecular weight of 615.63 g/mol. Its IUPAC name is tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate
PubChem CID58643037
Molecular FormulaC26H25F4N3O6S2
Molecular Weight615.63 g/mol
Exact Mass615.11
IUPAC Nametert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CCN1C(=O)S/C(=C\c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)C1=O)C(N)=O
InChIInChI=1S/C26H25F4N3O6S2/c1-25(2,3)39-21(35)11-18(22(31)36)32-20(34)6-7-33-23(37)19(41-24(33)38)10-15-8-14(12-40-15)13-4-5-17(27)16(9-13)26(28,29)30/h4-5,8-10,12,18H,6-7,11H2,1-3H3,(H2,31,36)(H,32,34)/b19-10-/t18-/m0/s1
InChIKeyZCNKMYAFBDMHOQ-LTUPMRBCSA-N
XLogP4.70
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate (CID 58643037) is tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)CCN1C(=O)S/C(=C\c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)C1=O)C(N)=O.
What is the InChIKey of tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate?
The InChIKey is ZCNKMYAFBDMHOQ-LTUPMRBCSA-N. The full InChI is InChI=1S/C26H25F4N3O6S2/c1-25(2,3)39-21(35)11-18(22(31)36)32-20(34)6-7-33-23(37)19(41-24(33)38)10-15-8-14(12-40-15)13-4-5-17(27)16(9-13)26(28,29)30/h4-5,8-10,12,18H,6-7,11H2,1-3H3,(H2,31,36)(H,32,34)/b19-10-/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate?
tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate has a molecular weight of 615.63 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-amino-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-4-oxobutanoate is sourced from PubChem (CID 58643037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).