(3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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

C166H235N17O24 — CID 161106748

IUPAC(3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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
SMILESCCOc1c(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-c1cccc(C(=O)N[C@H](CC(C)C)CN(C)C)c1.CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OCc2ccccn2)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-c1ccc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc1.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-c1cccc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1
InChIInChI=1S/C43H58N4O6.C42H62N4O6.C41H62N4O6.C40H53N5O6/c1-26-35-21-32(43(35,3)4)22-36(26)45-42(51)39-38(27(2)49)37(25-48)53-47(39)23-31-14-11-15-34(40(31)52-7)29-16-18-30(19-17-29)41(50)44-33(24-46(5)6)20-28-12-9-8-10-13-28;1-25-33-20-31(42(33,3)4)21-34(25)43-41(50)38-37(26(2)48)36(24-47)52-46(38)22-30-17-12-18-32(39(30)51-7)28-15-11-16-29(19-28)40(49)44-35(23-45(5)6)27-13-9-8-10-14-27;1-10-50-38-29(15-12-16-32(38)27-13-11-14-28(18-27)39(48)42-31(17-24(2)3)22-44(8)9)21-45-37(36(26(5)47)35(23-46)51-45)40(49)43-34-20-30-19-33(25(34)4)41(30,6)7;1-23-32-18-28(40(32,3)4)19-33(23)43-39(49)36-35(24(2)47)34(21-46)51-45(36)20-25-11-10-13-31(37(25)50-22-29-12-8-9-14-42-29)26-15-27(38(48)41-5)17-30(16-26)44(6)7/h8-19,26-27,32-33,35-39,48-49H,20-25H2,1-7H3,(H,44,50)(H,45,51);11-12,15-19,25-27,31,33-38,47-48H,8-10,13-14,20-24H2,1-7H3,(H,43,50)(H,44,49);11-16,18,24-26,30-31,33-37,46-47H,10,17,19-23H2,1-9H3,(H,42,48)(H,43,49);8-17,23-24,28,32-36,46-47H,18-22H2,1-7H3,(H,41,48)(H,43,49)/t26-,27-,32+,33-,35-,36-,37-,38+,39-;25-,26-,31+,33-,34-,35+,36-,37-,38-;25-,26-,30+,31+,33-,34-,35-,36-,37-;23-,24-,28+,32-,33-,34-,35+,36-/m0000/s1
InChIKeyUJDNITDDMOHCPZ-VBFBNPRSSA-N
MW2852.80 g/mol
LogP19.72
Rot. Bonds54

About (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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 161106748) has the molecular formula C166H235N17O24 and a molecular weight of 2852.80 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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 CID161106748
Molecular FormulaC166H235N17O24
Molecular Weight2852.80 g/mol
Exact Mass2850.77
IUPAC Name(3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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
SMILESCCOc1c(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-c1cccc(C(=O)N[C@H](CC(C)C)CN(C)C)c1.CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OCc2ccccn2)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-c1ccc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc1.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-c1cccc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1
InChIInChI=1S/C43H58N4O6.C42H62N4O6.C41H62N4O6.C40H53N5O6/c1-26-35-21-32(43(35,3)4)22-36(26)45-42(51)39-38(27(2)49)37(25-48)53-47(39)23-31-14-11-15-34(40(31)52-7)29-16-18-30(19-17-29)41(50)44-33(24-46(5)6)20-28-12-9-8-10-13-28;1-25-33-20-31(42(33,3)4)21-34(25)43-41(50)38-37(26(2)48)36(24-47)52-46(38)22-30-17-12-18-32(39(30)51-7)28-15-11-16-29(19-28)40(49)44-35(23-45(5)6)27-13-9-8-10-14-27;1-10-50-38-29(15-12-16-32(38)27-13-11-14-28(18-27)39(48)42-31(17-24(2)3)22-44(8)9)21-45-37(36(26(5)47)35(23-46)51-45)40(49)43-34-20-30-19-33(25(34)4)41(30,6)7;1-23-32-18-28(40(32,3)4)19-33(23)43-39(49)36-35(24(2)47)34(21-46)51-45(36)20-25-11-10-13-31(37(25)50-22-29-12-8-9-14-42-29)26-15-27(38(48)41-5)17-30(16-26)44(6)7/h8-19,26-27,32-33,35-39,48-49H,20-25H2,1-7H3,(H,44,50)(H,45,51);11-12,15-19,25-27,31,33-38,47-48H,8-10,13-14,20-24H2,1-7H3,(H,43,50)(H,44,49);11-16,18,24-26,30-31,33-37,46-47H,10,17,19-23H2,1-9H3,(H,42,48)(H,43,49);8-17,23-24,28,32-36,46-47H,18-22H2,1-7H3,(H,41,48)(H,43,49)/t26-,27-,32+,33-,35-,36-,37-,38+,39-;25-,26-,31+,33-,34-,35+,36-,37-,38-;25-,26-,30+,31+,33-,34-,35-,36-,37-;23-,24-,28+,32-,33-,34-,35+,36-/m0000/s1
InChIKeyUJDNITDDMOHCPZ-VBFBNPRSSA-N
XLogP19.72
TPSA507.29 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds54
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002852.80
LogP ≤ 519.72
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Analyze (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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 161106748) is (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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 CCOc1c(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-c1cccc(C(=O)N[C@H](CC(C)C)CN(C)C)c1.CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OCc2ccccn2)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-c1ccc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc1.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-c1cccc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1.
What is the InChIKey of (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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 UJDNITDDMOHCPZ-VBFBNPRSSA-N. The full InChI is InChI=1S/C43H58N4O6.C42H62N4O6.C41H62N4O6.C40H53N5O6/c1-26-35-21-32(43(35,3)4)22-36(26)45-42(51)39-38(27(2)49)37(25-48)53-47(39)23-31-14-11-15-34(40(31)52-7)29-16-18-30(19-17-29)41(50)44-33(24-46(5)6)20-28-12-9-8-10-13-28;1-25-33-20-31(42(33,3)4)21-34(25)43-41(50)38-37(26(2)48)36(24-47)52-46(38)22-30-17-12-18-32(39(30)51-7)28-15-11-16-29(19-28)40(49)44-35(23-45(5)6)27-13-9-8-10-14-27;1-10-50-38-29(15-12-16-32(38)27-13-11-14-28(18-27)39(48)42-31(17-24(2)3)22-44(8)9)21-45-37(36(26(5)47)35(23-46)51-45)40(49)43-34-20-30-19-33(25(34)4)41(30,6)7;1-23-32-18-28(40(32,3)4)19-33(23)43-39(49)36-35(24(2)47)34(21-46)51-45(36)20-25-11-10-13-31(37(25)50-22-29-12-8-9-14-42-29)26-15-27(38(48)41-5)17-30(16-26)44(6)7/h8-19,26-27,32-33,35-39,48-49H,20-25H2,1-7H3,(H,44,50)(H,45,51);11-12,15-19,25-27,31,33-38,47-48H,8-10,13-14,20-24H2,1-7H3,(H,43,50)(H,44,49);11-16,18,24-26,30-31,33-37,46-47H,10,17,19-23H2,1-9H3,(H,42,48)(H,43,49);8-17,23-24,28,32-36,46-47H,18-22H2,1-7H3,(H,41,48)(H,43,49)/t26-,27-,32+,33-,35-,36-,37-,38+,39-;25-,26-,31+,33-,34-,35+,36-,37-,38-;25-,26-,30+,31+,33-,34-,35-,36-,37-;23-,24-,28+,32-,33-,34-,35+,36-/m0000/s1.
What are the key properties of (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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 2852.80 g/mol, XLogP of 19.72, 54 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]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-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-ylmethoxy)phenyl]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,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]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-[4-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]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 161106748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).