tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride

C110H149Cl3F12N20O31S8 — CID 158427779

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride (PubChem CID 158427779) has the molecular formula C110H149Cl3F12N20O31S8 and a molecular weight of 2838.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride
• PubChem CID: 158427779
• Molecular Formula: C110H149Cl3F12N20O31S8
• Molecular Weight: 2838.38 g/mol
• Exact Mass: 2834.73
• IUPAC Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)O.Cl.O=C(Cl)N1CCN(C(=O)C(F)(F)F)CC1.O=C(N1CCNCC1)C(F)(F)F.O=S(=O)(Cl)c1cccnc1.O=S(=O)(O)c1cccnc1
• InChI: InChI=1S/C31H38F3N5O8S2.C24H31N3O6S2.C11H17F3N2O3.C11H14N2O4S2.C9H18N2O2.C7H8ClF3N2O2.C6H9F3N2O.C5H4ClNO2S.C5H5NO3S.CH4.ClH/c1-29(2,3)47-26(41)23(36-25(40)24-30(4,5)48-19-39(24)49(44,45)22-7-6-12-35-18-22)17-20-8-10-21(11-9-20)46-28(43)38-15-13-37(14-16-38)27(42)31(32,33)34;1-23(2,3)33-22(30)19(13-16-8-10-17(28)11-9-16)26-21(29)20-24(4,5)34-15-27(20)35(31,32)18-7-6-12-25-14-18;1-10(2,3)19-9(18)16-6-4-15(5-7-16)8(17)11(12,13)14;1-11(2)9(10(14)15)13(7-18-11)19(16,17)8-4-3-5-12-6-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6(15)13-3-1-12(2-4-13)5(14)7(9,10)11;7-6(8,9)5(12)11-3-1-10-2-4-11;6-10(8,9)5-2-1-3-7-4-5;7-10(8,9)5-2-1-3-6-4-5;;/h6-12,18,23-24H,13-17,19H2,1-5H3,(H,36,40);6-12,14,19-20,28H,13,15H2,1-5H3,(H,26,29);4-7H2,1-3H3;3-6,9H,7H2,1-2H3,(H,14,15);10H,4-7H2,1-3H3;1-4H2;10H,1-4H2;1-4H;1-4H,(H,7,8,9);1H4;1H/t23-,24+;19-,20+;;9-;;;;;;;/m00.1......./s1
• InChIKey: XHIBYLSOABDZBE-QCWQNBDOSA-N
• XLogP: 12.79
• TPSA: 647.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2838.38
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride?

The IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride (CID 158427779) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride.

What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride?

The canonical SMILES for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride is C.CC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)O.Cl.O=C(Cl)N1CCN(C(=O)C(F)(F)F)CC1.O=C(N1CCNCC1)C(F)(F)F.O=S(=O)(Cl)c1cccnc1.O=S(=O)(O)c1cccnc1.

What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride?

The InChIKey is XHIBYLSOABDZBE-QCWQNBDOSA-N. The full InChI is InChI=1S/C31H38F3N5O8S2.C24H31N3O6S2.C11H17F3N2O3.C11H14N2O4S2.C9H18N2O2.C7H8ClF3N2O2.C6H9F3N2O.C5H4ClNO2S.C5H5NO3S.CH4.ClH/c1-29(2,3)47-26(41)23(36-25(40)24-30(4,5)48-19-39(24)49(44,45)22-7-6-12-35-18-22)17-20-8-10-21(11-9-20)46-28(43)38-15-13-37(14-16-38)27(42)31(32,33)34;1-23(2,3)33-22(30)19(13-16-8-10-17(28)11-9-16)26-21(29)20-24(4,5)34-15-27(20)35(31,32)18-7-6-12-25-14-18;1-10(2,3)19-9(18)16-6-4-15(5-7-16)8(17)11(12,13)14;1-11(2)9(10(14)15)13(7-18-11)19(16,17)8-4-3-5-12-6-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6(15)13-3-1-12(2-4-13)5(14)7(9,10)11;7-6(8,9)5(12)11-3-1-10-2-4-11;6-10(8,9)5-2-1-3-7-4-5;7-10(8,9)5-2-1-3-6-4-5;;/h6-12,18,23-24H,13-17,19H2,1-5H3,(H,36,40);6-12,14,19-20,28H,13,15H2,1-5H3,(H,26,29);4-7H2,1-3H3;3-6,9H,7H2,1-2H3,(H,14,15);10H,4-7H2,1-3H3;1-4H2;10H,1-4H2;1-4H;1-4H,(H,7,8,9);1H4;1H/t23-,24+;19-,20+;;9-;;;;;;;/m00.1......./s1.

What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride?

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride has a molecular weight of 2838.38 g/mol, XLogP of 12.79, 20 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid;methane;pyridine-3-sulfonic acid;pyridine-3-sulfonyl chloride;4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl chloride;2,2,2-trifluoro-1-piperazin-1-ylethanone;hydrochloride is sourced from PubChem (CID 158427779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).