(3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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

C183H259FN22O27 — CID 157135841

IUPAC(3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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(-c2cc(C(=O)N[C@@H](Cc3ccccn3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.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)NC(CO)(Cc2ccccc2)CN(C)C)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)NC(Cc2ccccc2O)CN(C)C)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](Cc2ccccc2N(C)CCO)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C48H70N6O7.C46H65N5O7.C45H63N5O7.C44H61FN6O6/c1-29-39-24-35(48(39,3)4)25-40(29)50-47(59)44-43(30(2)57)42(28-56)61-54(44)26-32-15-13-16-38(45(32)60-10)33-20-34(23-37(22-33)52(7)8)46(58)49-36(27-51(5)6)21-31-14-11-12-17-41(31)53(9)18-19-55;1-28-37-21-34(45(37,3)4)22-38(28)47-44(56)41-40(29(2)54)39(25-52)58-51(41)24-31-16-13-17-36(42(31)57-9)32-18-33(20-35(19-32)50(7)8)43(55)48-46(27-53,26-49(5)6)23-30-14-11-10-12-15-30;1-26-36-21-32(45(36,3)4)22-37(26)47-44(55)41-40(27(2)52)39(25-51)57-50(41)23-29-14-12-15-35(42(29)56-9)30-17-31(20-34(19-30)49(7)8)43(54)46-33(24-48(5)6)18-28-13-10-11-16-38(28)53;1-25-35-19-29(44(35,3)4)20-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)23-34-36(45)14-13-33(41(34)56-9)27-16-28(18-32(17-27)50(7)8)42(54)47-31(22-49(5)6)21-30-12-10-11-15-46-30/h11-17,20,22-23,29-30,35-36,39-40,42-44,55-57H,18-19,21,24-28H2,1-10H3,(H,49,58)(H,50,59);10-20,28-29,34,37-41,52-54H,21-27H2,1-9H3,(H,47,56)(H,48,55);10-17,19-20,26-27,32-33,36-37,39-41,51-53H,18,21-25H2,1-9H3,(H,46,54)(H,47,55);10-18,25-26,29,31,35,37-40,52-53H,19-24H2,1-9H3,(H,47,54)(H,48,55)/t29-,30-,35+,36-,39-,40-,42-,43+,44-;28-,29-,34+,37-,38-,39-,40+,41-,46?;26-,27-,32+,33?,36-,37-,39-,40+,41-;25-,26-,29+,31-,35-,37-,38-,39+,40-/m0000/s1
InChIKeyAJPNHNDWYFOPTG-MBCYNQOFSA-N
MW3218.21 g/mol
LogP18.00
Rot. Bonds64

About (3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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 157135841) has the molecular formula C183H259FN22O27 and a molecular weight of 3218.21 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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 CID157135841
Molecular FormulaC183H259FN22O27
Molecular Weight3218.21 g/mol
Exact Mass3215.96
IUPAC Name(3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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(-c2cc(C(=O)N[C@@H](Cc3ccccn3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.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)NC(CO)(Cc2ccccc2)CN(C)C)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)NC(Cc2ccccc2O)CN(C)C)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](Cc2ccccc2N(C)CCO)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C48H70N6O7.C46H65N5O7.C45H63N5O7.C44H61FN6O6/c1-29-39-24-35(48(39,3)4)25-40(29)50-47(59)44-43(30(2)57)42(28-56)61-54(44)26-32-15-13-16-38(45(32)60-10)33-20-34(23-37(22-33)52(7)8)46(58)49-36(27-51(5)6)21-31-14-11-12-17-41(31)53(9)18-19-55;1-28-37-21-34(45(37,3)4)22-38(28)47-44(56)41-40(29(2)54)39(25-52)58-51(41)24-31-16-13-17-36(42(31)57-9)32-18-33(20-35(19-32)50(7)8)43(55)48-46(27-53,26-49(5)6)23-30-14-11-10-12-15-30;1-26-36-21-32(45(36,3)4)22-37(26)47-44(55)41-40(27(2)52)39(25-51)57-50(41)23-29-14-12-15-35(42(29)56-9)30-17-31(20-34(19-30)49(7)8)43(54)46-33(24-48(5)6)18-28-13-10-11-16-38(28)53;1-25-35-19-29(44(35,3)4)20-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)23-34-36(45)14-13-33(41(34)56-9)27-16-28(18-32(17-27)50(7)8)42(54)47-31(22-49(5)6)21-30-12-10-11-15-46-30/h11-17,20,22-23,29-30,35-36,39-40,42-44,55-57H,18-19,21,24-28H2,1-10H3,(H,49,58)(H,50,59);10-20,28-29,34,37-41,52-54H,21-27H2,1-9H3,(H,47,56)(H,48,55);10-17,19-20,26-27,32-33,36-37,39-41,51-53H,18,21-25H2,1-9H3,(H,46,54)(H,47,55);10-18,25-26,29,31,35,37-40,52-53H,19-24H2,1-9H3,(H,47,54)(H,48,55)/t29-,30-,35+,36-,39-,40-,42-,43+,44-;28-,29-,34+,37-,38-,39-,40+,41-,46?;26-,27-,32+,33?,36-,37-,39-,40+,41-;25-,26-,29+,31-,35-,37-,38-,39+,40-/m0000/s1
InChIKeyAJPNHNDWYFOPTG-MBCYNQOFSA-N
XLogP18.00
TPSA584.18 Ų
H-Bond Donors19
H-Bond Acceptors41
Rotatable Bonds64
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003218.21
LogP ≤ 518.00
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1041

Analyze (3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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 157135841) is (3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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(-c2cc(C(=O)N[C@@H](Cc3ccccn3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.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)NC(CO)(Cc2ccccc2)CN(C)C)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)NC(Cc2ccccc2O)CN(C)C)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](Cc2ccccc2N(C)CCO)CN(C)C)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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 AJPNHNDWYFOPTG-MBCYNQOFSA-N. The full InChI is InChI=1S/C48H70N6O7.C46H65N5O7.C45H63N5O7.C44H61FN6O6/c1-29-39-24-35(48(39,3)4)25-40(29)50-47(59)44-43(30(2)57)42(28-56)61-54(44)26-32-15-13-16-38(45(32)60-10)33-20-34(23-37(22-33)52(7)8)46(58)49-36(27-51(5)6)21-31-14-11-12-17-41(31)53(9)18-19-55;1-28-37-21-34(45(37,3)4)22-38(28)47-44(56)41-40(29(2)54)39(25-52)58-51(41)24-31-16-13-17-36(42(31)57-9)32-18-33(20-35(19-32)50(7)8)43(55)48-46(27-53,26-49(5)6)23-30-14-11-10-12-15-30;1-26-36-21-32(45(36,3)4)22-37(26)47-44(55)41-40(27(2)52)39(25-51)57-50(41)23-29-14-12-15-35(42(29)56-9)30-17-31(20-34(19-30)49(7)8)43(54)46-33(24-48(5)6)18-28-13-10-11-16-38(28)53;1-25-35-19-29(44(35,3)4)20-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)23-34-36(45)14-13-33(41(34)56-9)27-16-28(18-32(17-27)50(7)8)42(54)47-31(22-49(5)6)21-30-12-10-11-15-46-30/h11-17,20,22-23,29-30,35-36,39-40,42-44,55-57H,18-19,21,24-28H2,1-10H3,(H,49,58)(H,50,59);10-20,28-29,34,37-41,52-54H,21-27H2,1-9H3,(H,47,56)(H,48,55);10-17,19-20,26-27,32-33,36-37,39-41,51-53H,18,21-25H2,1-9H3,(H,46,54)(H,47,55);10-18,25-26,29,31,35,37-40,52-53H,19-24H2,1-9H3,(H,47,54)(H,48,55)/t29-,30-,35+,36-,39-,40-,42-,43+,44-;28-,29-,34+,37-,38-,39-,40+,41-,46?;26-,27-,32+,33?,36-,37-,39-,40+,41-;25-,26-,29+,31-,35-,37-,38-,39+,40-/m0000/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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 3218.21 g/mol, XLogP of 18.00, 64 rotatable bonds, 19 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-[[2-benzyl-1-(dimethylamino)-3-hydroxypropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-[2-[2-hydroxyethyl(methyl)amino]phenyl]propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-3-(2-hydroxyphenyl)propan-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,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-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 157135841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).