dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate

C143H183Cl6Cs2F5IN9O32S5 — CID 161252591

About dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate

dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate (PubChem CID 161252591) has the molecular formula C143H183Cl6Cs2F5IN9O32S5 and a molecular weight of 3400.82 g/mol. Its IUPAC name is dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate.

Molecular Properties

• Compound Name: dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate
• PubChem CID: 161252591
• Molecular Formula: C143H183Cl6Cs2F5IN9O32S5
• Molecular Weight: 3400.82 g/mol
• Exact Mass: 3395.68
• IUPAC Name: dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate
• SMILES: C.C.CC(C)I.CC(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)OCc2ccccc2)cc1.CCN(CC)CC.CCO.CCO.ClCCl.ClCCl.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.O=C(OCc1ccccc1)[C@@H]1CCCCN1Cl.O=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.O=CO[O-].O=S(=O)(Cl)c1cccc(F)c1.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C31H35FN2O6S.C28H29FN2O6S.C19H20FNO4S.C16H17NO3.C13H16ClNO2.C12H14FNO4S.C6H4ClFO2S.C6H15N.C3H7I.2C2H6O.2CH2Cl2.CH2O3.2CH4.2Cs.H/c1-22(2)40-26-16-14-23(15-17-26)19-28(31(36)39-21-24-9-4-3-5-10-24)33-30(35)29-13-6-7-18-34(29)41(37,38)27-12-8-11-25(32)20-27;29-22-9-6-10-24(18-22)38(35,36)31-16-5-4-11-26(31)27(33)30-25(17-20-12-14-23(32)15-13-20)28(34)37-19-21-7-2-1-3-8-21;20-16-9-6-10-17(13-16)26(23,24)21-12-5-4-11-18(21)19(22)25-14-15-7-2-1-3-8-15;17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;14-15-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;13-9-4-3-5-10(8-9)19(17,18)14-7-2-1-6-11(14)12(15)16;7-11(9,10)6-3-1-2-5(8)4-6;1-4-7(5-2)6-3;1-3(2)4;2*1-2-3;2*2-1-3;2-1-4-3;;;;;/h3-5,8-12,14-17,20,22,28-29H,6-7,13,18-19,21H2,1-2H3,(H,33,35);1-3,6-10,12-15,18,25-26,32H,4-5,11,16-17,19H2,(H,30,33);1-3,6-10,13,18H,4-5,11-12,14H2;1-9,15,18H,10-11,17H2;1-3,6-7,12H,4-5,8-10H2;3-5,8,11H,1-2,6-7H2,(H,15,16);1-4H;4-6H2,1-3H3;3H,1-2H3;2*3H,2H2,1H3;2*1H2;1,3H;2*1H4;;;/q;;;;;;;;;;;;;;;;2*+1;-1/p-1/t28-,29-;25-,26-;18-;15-;12-;11-;;;;;;;;;;;;;/m000000............./s1
• InChIKey: DWJLYHWIZKBPKU-AJBXITBSSA-M
• XLogP: 19.08
• TPSA: 582.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 41
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3400.82
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate?

The IUPAC name of dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate (CID 161252591) is dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate.

What is the SMILES notation for dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate?

The canonical SMILES for dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate is C.C.CC(C)I.CC(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)OCc2ccccc2)cc1.CCN(CC)CC.CCO.CCO.ClCCl.ClCCl.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.O=C(OCc1ccccc1)[C@@H]1CCCCN1Cl.O=C(OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.O=CO[O-].O=S(=O)(Cl)c1cccc(F)c1.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate?

The InChIKey is DWJLYHWIZKBPKU-AJBXITBSSA-M. The full InChI is InChI=1S/C31H35FN2O6S.C28H29FN2O6S.C19H20FNO4S.C16H17NO3.C13H16ClNO2.C12H14FNO4S.C6H4ClFO2S.C6H15N.C3H7I.2C2H6O.2CH2Cl2.CH2O3.2CH4.2Cs.H/c1-22(2)40-26-16-14-23(15-17-26)19-28(31(36)39-21-24-9-4-3-5-10-24)33-30(35)29-13-6-7-18-34(29)41(37,38)27-12-8-11-25(32)20-27;29-22-9-6-10-24(18-22)38(35,36)31-16-5-4-11-26(31)27(33)30-25(17-20-12-14-23(32)15-13-20)28(34)37-19-21-7-2-1-3-8-21;20-16-9-6-10-17(13-16)26(23,24)21-12-5-4-11-18(21)19(22)25-14-15-7-2-1-3-8-15;17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;14-15-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;13-9-4-3-5-10(8-9)19(17,18)14-7-2-1-6-11(14)12(15)16;7-11(9,10)6-3-1-2-5(8)4-6;1-4-7(5-2)6-3;1-3(2)4;2*1-2-3;2*2-1-3;2-1-4-3;;;;;/h3-5,8-12,14-17,20,22,28-29H,6-7,13,18-19,21H2,1-2H3,(H,33,35);1-3,6-10,12-15,18,25-26,32H,4-5,11,16-17,19H2,(H,30,33);1-3,6-10,13,18H,4-5,11-12,14H2;1-9,15,18H,10-11,17H2;1-3,6-7,12H,4-5,8-10H2;3-5,8,11H,1-2,6-7H2,(H,15,16);1-4H;4-6H2,1-3H3;3H,1-2H3;2*3H,2H2,1H3;2*1H2;1,3H;2*1H4;;;/q;;;;;;;;;;;;;;;;2*+1;-1/p-1/t28-,29-;25-,26-;18-;15-;12-;11-;;;;;;;;;;;;;/m000000............./s1.

What are the key properties of dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate?

dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate has a molecular weight of 3400.82 g/mol, XLogP of 19.08, 41 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate is sourced from PubChem (CID 161252591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).