(3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C166H228N20O28S — CID 159922745

IUPAC(3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(C)=O)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2cccc(N)c2)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NS(=O)(=O)Cc2ccccc2)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)C(=O)Nc2ccccc2)cc(N(C)C)c1
InChIInChI=1S/C45H62N6O7.C42H57N5O6.C41H54N4O8S.C38H55N5O7/c1-26-35-21-31(45(35,3)4)22-36(26)47-44(56)40-39(27(2)53)38(25-52)58-51(40)23-28-14-13-17-34(41(28)57-9)29-18-30(20-33(19-29)50(7)8)42(54)48-37(24-49(5)6)43(55)46-32-15-11-10-12-16-32;1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-11-9-13-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-15-14-26-10-8-12-31(43)16-26;1-24-33-19-30(41(33,3)4)20-34(24)42-40(49)37-36(25(2)47)35(22-46)53-45(37)21-27-14-11-15-32(38(27)52-7)28-16-29(18-31(17-28)44(5)6)39(48)43-54(50,51)23-26-12-9-8-10-13-26;1-21-30-17-27(38(30,4)5)18-31(21)41-37(48)34-33(22(2)45)32(20-44)50-43(34)19-24-10-9-11-29(35(24)49-8)25-14-26(16-28(15-25)42(6)7)36(47)40-13-12-39-23(3)46/h10-20,26-27,31,35-40,52-53H,21-25H2,1-9H3,(H,46,55)(H,47,56)(H,48,54);8-13,16-19,24-25,30,34-38,48-49H,14-15,20-23,43H2,1-7H3,(H,44,50)(H,45,51);8-18,24-25,30,33-37,46-47H,19-23H2,1-7H3,(H,42,49)(H,43,48);9-11,14-16,21-22,27,30-34,44-45H,12-13,17-20H2,1-8H3,(H,39,46)(H,40,47)(H,41,48)/t26-,27-,31+,35-,36-,37+,38-,39+,40-;24-,25?,30+,34-,35-,36-,37?,38-;24-,25-,30+,33-,34-,35-,36+,37-;21-,22?,27+,30-,31-,32-,33?,34-/m0000/s1
InChIKeyNYPUAPLFBKPXOV-BULQWQOVSA-N
MW2983.83 g/mol
LogP16.33
Rot. Bonds54

About (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 159922745) has the molecular formula C166H228N20O28S and a molecular weight of 2983.83 g/mol. Its IUPAC name is (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID159922745
Molecular FormulaC166H228N20O28S
Molecular Weight2983.83 g/mol
Exact Mass2981.68
IUPAC Name(3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(C)=O)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2cccc(N)c2)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NS(=O)(=O)Cc2ccccc2)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)C(=O)Nc2ccccc2)cc(N(C)C)c1
InChIInChI=1S/C45H62N6O7.C42H57N5O6.C41H54N4O8S.C38H55N5O7/c1-26-35-21-31(45(35,3)4)22-36(26)47-44(56)40-39(27(2)53)38(25-52)58-51(40)23-28-14-13-17-34(41(28)57-9)29-18-30(20-33(19-29)50(7)8)42(54)48-37(24-49(5)6)43(55)46-32-15-11-10-12-16-32;1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-11-9-13-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-15-14-26-10-8-12-31(43)16-26;1-24-33-19-30(41(33,3)4)20-34(24)42-40(49)37-36(25(2)47)35(22-46)53-45(37)21-27-14-11-15-32(38(27)52-7)28-16-29(18-31(17-28)44(5)6)39(48)43-54(50,51)23-26-12-9-8-10-13-26;1-21-30-17-27(38(30,4)5)18-31(21)41-37(48)34-33(22(2)45)32(20-44)50-43(34)19-24-10-9-11-29(35(24)49-8)25-14-26(16-28(15-25)42(6)7)36(47)40-13-12-39-23(3)46/h10-20,26-27,31,35-40,52-53H,21-25H2,1-9H3,(H,46,55)(H,47,56)(H,48,54);8-13,16-19,24-25,30,34-38,48-49H,14-15,20-23,43H2,1-7H3,(H,44,50)(H,45,51);8-18,24-25,30,33-37,46-47H,19-23H2,1-7H3,(H,42,49)(H,43,48);9-11,14-16,21-22,27,30-34,44-45H,12-13,17-20H2,1-8H3,(H,39,46)(H,40,47)(H,41,48)/t26-,27-,31+,35-,36-,37+,38-,39+,40-;24-,25?,30+,34-,35-,36-,37?,38-;24-,25-,30+,33-,34-,35-,36+,37-;21-,22?,27+,30-,31-,32-,33?,34-/m0000/s1
InChIKeyNYPUAPLFBKPXOV-BULQWQOVSA-N
XLogP16.33
TPSA616.00 Ų
H-Bond Donors19
H-Bond Acceptors38
Rotatable Bonds54
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002983.83
LogP ≤ 516.33
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1038

Analyze (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 159922745) is (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(C)=O)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2cccc(N)c2)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NS(=O)(=O)Cc2ccccc2)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)C(=O)Nc2ccccc2)cc(N(C)C)c1.
What is the InChIKey of (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is NYPUAPLFBKPXOV-BULQWQOVSA-N. The full InChI is InChI=1S/C45H62N6O7.C42H57N5O6.C41H54N4O8S.C38H55N5O7/c1-26-35-21-31(45(35,3)4)22-36(26)47-44(56)40-39(27(2)53)38(25-52)58-51(40)23-28-14-13-17-34(41(28)57-9)29-18-30(20-33(19-29)50(7)8)42(54)48-37(24-49(5)6)43(55)46-32-15-11-10-12-16-32;1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-11-9-13-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-15-14-26-10-8-12-31(43)16-26;1-24-33-19-30(41(33,3)4)20-34(24)42-40(49)37-36(25(2)47)35(22-46)53-45(37)21-27-14-11-15-32(38(27)52-7)28-16-29(18-31(17-28)44(5)6)39(48)43-54(50,51)23-26-12-9-8-10-13-26;1-21-30-17-27(38(30,4)5)18-31(21)41-37(48)34-33(22(2)45)32(20-44)50-43(34)19-24-10-9-11-29(35(24)49-8)25-14-26(16-28(15-25)42(6)7)36(47)40-13-12-39-23(3)46/h10-20,26-27,31,35-40,52-53H,21-25H2,1-9H3,(H,46,55)(H,47,56)(H,48,54);8-13,16-19,24-25,30,34-38,48-49H,14-15,20-23,43H2,1-7H3,(H,44,50)(H,45,51);8-18,24-25,30,33-37,46-47H,19-23H2,1-7H3,(H,42,49)(H,43,48);9-11,14-16,21-22,27,30-34,44-45H,12-13,17-20H2,1-8H3,(H,39,46)(H,40,47)(H,41,48)/t26-,27-,31+,35-,36-,37+,38-,39+,40-;24-,25?,30+,34-,35-,36-,37?,38-;24-,25-,30+,33-,34-,35-,36+,37-;21-,22?,27+,30-,31-,32-,33?,34-/m0000/s1.
What are the key properties of (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 2983.83 g/mol, XLogP of 16.33, 54 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[[3-[3-(2-acetamidoethylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2R)-1-anilino-3-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(benzylsulfonylcarbamoyl)-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 159922745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).