4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate

C74H88F2N2O14S4 — CID 158646794

IUPAC4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/2C37H44FNO7S2/c2*1-25(2)32(24-34(41)46-37(3,4)5)36(42)45-21-19-29(28-11-15-30(38)16-12-28)23-33(40)35-39(20-22-47-35)48(43,44)31-17-13-27(14-18-31)26-9-7-6-8-10-26/h2*6-18,25,29,32,35H,19-24H2,1-5H3/t2*29-,32+,35+/m11/s1
InChIKeyIBBIHIFFKJKBKC-SKHZNQTRSA-N
MW1395.78 g/mol
LogP14.47
Rot. Bonds28

About 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate

4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate (PubChem CID 158646794) has the molecular formula C74H88F2N2O14S4 and a molecular weight of 1395.78 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate
PubChem CID158646794
Molecular FormulaC74H88F2N2O14S4
Molecular Weight1395.78 g/mol
Exact Mass1394.51
IUPAC Name4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/2C37H44FNO7S2/c2*1-25(2)32(24-34(41)46-37(3,4)5)36(42)45-21-19-29(28-11-15-30(38)16-12-28)23-33(40)35-39(20-22-47-35)48(43,44)31-17-13-27(14-18-31)26-9-7-6-8-10-26/h2*6-18,25,29,32,35H,19-24H2,1-5H3/t2*29-,32+,35+/m11/s1
InChIKeyIBBIHIFFKJKBKC-SKHZNQTRSA-N
XLogP14.47
TPSA214.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.78
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate (CID 158646794) is 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate?
The InChIKey is IBBIHIFFKJKBKC-SKHZNQTRSA-N. The full InChI is InChI=1S/2C37H44FNO7S2/c2*1-25(2)32(24-34(41)46-37(3,4)5)36(42)45-21-19-29(28-11-15-30(38)16-12-28)23-33(40)35-39(20-22-47-35)48(43,44)31-17-13-27(14-18-31)26-9-7-6-8-10-26/h2*6-18,25,29,32,35H,19-24H2,1-5H3/t2*29-,32+,35+/m11/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate?
4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate has a molecular weight of 1395.78 g/mol, XLogP of 14.47, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-propan-2-ylbutanedioate is sourced from PubChem (CID 158646794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).