2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate

C169H202Cl2F2N12O36P4S — CID 158554603

IUPAC2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate
SMILESC.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)CN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(OC(C)(C)C)cc1.CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccc(OC(C)(C)C)cc1.COC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.N[C@@H](Cc1ccc(O)cc1)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(O)cc1)CN1C(=O)c2ccccc2C1=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1.O=C(OP(F)P)c1cc(C(=O)OP(F)P)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C36H26ClN3O6.C26H32N2O5.C19H14ClF2NO4P4.C19H31NO6S.C19H29NO5.C18H29NO4.C17H16N2O3.C14H21NO3.CH4/c37-24-12-7-21(8-13-24)5-6-23-11-16-31-29(18-23)30(36(45)46)19-32(39-31)33(42)38-25(17-22-9-14-26(41)15-10-22)20-40-34(43)27-3-1-2-4-28(27)35(40)44;1-25(2,3)32-19-13-11-17(12-14-19)15-18(27-24(31)33-26(4,5)6)16-28-22(29)20-9-7-8-10-21(20)23(28)30;20-13-6-3-11(4-7-13)1-2-12-5-8-16-14(9-12)15(18(24)26-30(21)28)10-17(23-16)19(25)27-31(22)29;1-18(2,3)25-16-10-8-14(9-11-16)12-15(13-24-27(7,22)23)20-17(21)26-19(4,5)6;1-18(2,3)24-14-10-8-13(9-11-14)12-15(16(21)23-7)20-17(22)25-19(4,5)6;1-17(2,3)22-15-9-7-13(8-10-15)11-14(12-20)19-16(21)23-18(4,5)6;18-12(9-11-5-7-13(20)8-6-11)10-19-16(21)14-3-1-2-4-15(14)17(19)22;1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4;/h1-16,18-19,25,41H,17,20H2,(H,38,42)(H,45,46);7-14,18H,15-16H2,1-6H3,(H,27,31);1-10H,28-29H2;8-11,15H,12-13H2,1-7H3,(H,20,21);8-11,15H,12H2,1-7H3,(H,20,22);7-10,14,20H,11-12H2,1-6H3,(H,19,21);1-8,12,20H,9-10,18H2;5-8,12H,9,15H2,1-4H3;1H4/b6-5+;;2-1+;;;;;;/t25-;18-;;2*15-;14-;2*12-;/m00.01000./s1
InChIKeyHQDBOGCDQFOQNY-NKVPBILZSA-N
MW3242.39 g/mol
LogP32.35
Rot. Bonds46

About 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate

2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate (PubChem CID 158554603) has the molecular formula C169H202Cl2F2N12O36P4S and a molecular weight of 3242.39 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate
PubChem CID158554603
Molecular FormulaC169H202Cl2F2N12O36P4S
Molecular Weight3242.39 g/mol
Exact Mass3239.24
IUPAC Name2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate
SMILESC.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)CN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(OC(C)(C)C)cc1.CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccc(OC(C)(C)C)cc1.COC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.N[C@@H](Cc1ccc(O)cc1)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(O)cc1)CN1C(=O)c2ccccc2C1=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1.O=C(OP(F)P)c1cc(C(=O)OP(F)P)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C36H26ClN3O6.C26H32N2O5.C19H14ClF2NO4P4.C19H31NO6S.C19H29NO5.C18H29NO4.C17H16N2O3.C14H21NO3.CH4/c37-24-12-7-21(8-13-24)5-6-23-11-16-31-29(18-23)30(36(45)46)19-32(39-31)33(42)38-25(17-22-9-14-26(41)15-10-22)20-40-34(43)27-3-1-2-4-28(27)35(40)44;1-25(2,3)32-19-13-11-17(12-14-19)15-18(27-24(31)33-26(4,5)6)16-28-22(29)20-9-7-8-10-21(20)23(28)30;20-13-6-3-11(4-7-13)1-2-12-5-8-16-14(9-12)15(18(24)26-30(21)28)10-17(23-16)19(25)27-31(22)29;1-18(2,3)25-16-10-8-14(9-11-16)12-15(13-24-27(7,22)23)20-17(21)26-19(4,5)6;1-18(2,3)24-14-10-8-13(9-11-14)12-15(16(21)23-7)20-17(22)25-19(4,5)6;1-17(2,3)22-15-9-7-13(8-10-15)11-14(12-20)19-16(21)23-18(4,5)6;18-12(9-11-5-7-13(20)8-6-11)10-19-16(21)14-3-1-2-4-15(14)17(19)22;1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4;/h1-16,18-19,25,41H,17,20H2,(H,38,42)(H,45,46);7-14,18H,15-16H2,1-6H3,(H,27,31);1-10H,28-29H2;8-11,15H,12-13H2,1-7H3,(H,20,21);8-11,15H,12H2,1-7H3,(H,20,22);7-10,14,20H,11-12H2,1-6H3,(H,19,21);1-8,12,20H,9-10,18H2;5-8,12H,9,15H2,1-4H3;1H4/b6-5+;;2-1+;;;;;;/t25-;18-;;2*15-;14-;2*12-;/m00.01000./s1
InChIKeyHQDBOGCDQFOQNY-NKVPBILZSA-N
XLogP32.35
TPSA665.09 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds46
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003242.39
LogP ≤ 532.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate
CID 90910250
6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 163596942
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158637977
tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159813720
methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159935380
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 158415093
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate?
The IUPAC name of 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate (CID 158554603) is 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate.
What is the SMILES notation for 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate?
The canonical SMILES for 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate is C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)CN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(OC(C)(C)C)cc1.CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccc(OC(C)(C)C)cc1.COC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.N[C@@H](Cc1ccc(O)cc1)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(O)cc1)CN1C(=O)c2ccccc2C1=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1.O=C(OP(F)P)c1cc(C(=O)OP(F)P)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate?
The InChIKey is HQDBOGCDQFOQNY-NKVPBILZSA-N. The full InChI is InChI=1S/C36H26ClN3O6.C26H32N2O5.C19H14ClF2NO4P4.C19H31NO6S.C19H29NO5.C18H29NO4.C17H16N2O3.C14H21NO3.CH4/c37-24-12-7-21(8-13-24)5-6-23-11-16-31-29(18-23)30(36(45)46)19-32(39-31)33(42)38-25(17-22-9-14-26(41)15-10-22)20-40-34(43)27-3-1-2-4-28(27)35(40)44;1-25(2,3)32-19-13-11-17(12-14-19)15-18(27-24(31)33-26(4,5)6)16-28-22(29)20-9-7-8-10-21(20)23(28)30;20-13-6-3-11(4-7-13)1-2-12-5-8-16-14(9-12)15(18(24)26-30(21)28)10-17(23-16)19(25)27-31(22)29;1-18(2,3)25-16-10-8-14(9-11-16)12-15(13-24-27(7,22)23)20-17(21)26-19(4,5)6;1-18(2,3)24-14-10-8-13(9-11-14)12-15(16(21)23-7)20-17(22)25-19(4,5)6;1-17(2,3)22-15-9-7-13(8-10-15)11-14(12-20)19-16(21)23-18(4,5)6;18-12(9-11-5-7-13(20)8-6-11)10-19-16(21)14-3-1-2-4-15(14)17(19)22;1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4;/h1-16,18-19,25,41H,17,20H2,(H,38,42)(H,45,46);7-14,18H,15-16H2,1-6H3,(H,27,31);1-10H,28-29H2;8-11,15H,12-13H2,1-7H3,(H,20,21);8-11,15H,12H2,1-7H3,(H,20,22);7-10,14,20H,11-12H2,1-6H3,(H,19,21);1-8,12,20H,9-10,18H2;5-8,12H,9,15H2,1-4H3;1H4/b6-5+;;2-1+;;;;;;/t25-;18-;;2*15-;14-;2*12-;/m00.01000./s1.
What are the key properties of 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate?
2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate has a molecular weight of 3242.39 g/mol, XLogP of 32.35, 46 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione;bis[fluoro(phosphanyl)phosphanyl] 6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-2,4-dicarboxylate;tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;6-[(E)-2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propan-2-yl]carbamoyl]quinoline-4-carboxylic acid;methane;methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl] methanesulfonate is sourced from PubChem (CID 158554603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).