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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid

C70H87F2N3O18S6 — CID 157224710

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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid
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](N)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C37H44FNO7S2.C31H35FN2O5S2.2CH4O3S/c1-25(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;1-21(2)29(33)31(36)39-18-16-25(24-8-12-26(32)13-9-24)20-28(35)30-34(17-19-40-30)41(37,38)27-14-10-23(11-15-27)22-6-4-3-5-7-22;2*1-5(2,3)4/h6-18,25,29,32,35H,19-24H2,1-5H3;3-15,21,25,29-30H,16-20,33H2,1-2H3;2*1H3,(H,2,3,4)/t29-,32+,35+;25-,29+,30+;;/m11../s1
InChIKeyAUTNDPPWZPOJOX-NZXKGRLASA-N
MW1488.87 g/mol
LogP11.46
Rot. Bonds26

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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid

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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid (PubChem CID 157224710) has the molecular formula C70H87F2N3O18S6 and a molecular weight of 1488.87 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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid.

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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid
PubChem CID157224710
Molecular FormulaC70H87F2N3O18S6
Molecular Weight1488.87 g/mol
Exact Mass1487.43
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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid
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](N)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C37H44FNO7S2.C31H35FN2O5S2.2CH4O3S/c1-25(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;1-21(2)29(33)31(36)39-18-16-25(24-8-12-26(32)13-9-24)20-28(35)30-34(17-19-40-30)41(37,38)27-14-10-23(11-15-27)22-6-4-3-5-7-22;2*1-5(2,3)4/h6-18,25,29,32,35H,19-24H2,1-5H3;3-15,21,25,29-30H,16-20,33H2,1-2H3;2*1H3,(H,2,3,4)/t29-,32+,35+;25-,29+,30+;;/m11../s1
InChIKeyAUTNDPPWZPOJOX-NZXKGRLASA-N
XLogP11.46
TPSA322.56 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.87
LogP ≤ 511.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid with MolForge

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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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid?
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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid (CID 157224710) 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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid.
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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid?
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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid 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](N)C(=O)OCC[C@H](CC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CS(=O)(=O)O.CS(=O)(=O)O.
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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid?
The InChIKey is AUTNDPPWZPOJOX-NZXKGRLASA-N. The full InChI is InChI=1S/C37H44FNO7S2.C31H35FN2O5S2.2CH4O3S/c1-25(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;1-21(2)29(33)31(36)39-18-16-25(24-8-12-26(32)13-9-24)20-28(35)30-34(17-19-40-30)41(37,38)27-14-10-23(11-15-27)22-6-4-3-5-7-22;2*1-5(2,3)4/h6-18,25,29,32,35H,19-24H2,1-5H3;3-15,21,25,29-30H,16-20,33H2,1-2H3;2*1H3,(H,2,3,4)/t29-,32+,35+;25-,29+,30+;;/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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid?
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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid has a molecular weight of 1488.87 g/mol, XLogP of 11.46, 26 rotatable bonds, 3 hydrogen bond donors, and 19 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;[(3R)-3-(4-fluorophenyl)-5-oxo-5-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentyl] (2S)-2-amino-3-methylbutanoate;methanesulfonic acid is sourced from PubChem (CID 157224710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).