(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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

C174H249FN24O22 — CID 157401880

IUPAC(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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
SMILESCCOc1c(CN2O[C@@H](CN)[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](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CN)[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]2CCN(C)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)cc(F)cc1-c1cc(C(=O)N[C@@H](Cc2ccccn2)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](Cc2cccc(N)c2)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C46H66N6O5.C45H64N6O6.C44H61FN6O6.C39H58N6O5/c1-10-56-43-31(26-52-42(41(29(3)53)40(25-47)57-52)45(55)49-39-24-34-23-38(28(39)2)46(34,4)5)17-14-18-37(43)32-20-33(22-36(21-32)51(8)9)44(54)48-35(27-50(6)7)19-30-15-12-11-13-16-30;1-26-37-21-32(45(37,3)4)22-38(26)48-44(55)41-40(27(2)53)39(25-52)57-51(41)23-29-13-11-15-36(42(29)56-9)30-18-31(20-35(19-30)50(7)8)43(54)47-34(24-49(5)6)17-28-12-10-14-33(46)16-28;1-25-36-18-30(44(36,3)4)19-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)22-29-15-31(45)20-35(41(29)56-9)27-14-28(17-34(16-27)50(7)8)42(54)47-33(23-49(5)6)21-32-12-10-11-13-46-32;1-22-31-17-27(39(31,3)4)18-32(22)42-38(48)35-34(23(2)46)33(19-40)50-45(35)20-24-10-9-11-30(36(24)49-8)25-14-26(16-29(15-25)43(5)6)37(47)41-28-12-13-44(7)21-28/h11-18,20-22,28-29,34-35,38-42,53H,10,19,23-27,47H2,1-9H3,(H,48,54)(H,49,55);10-16,18-20,26-27,32,34,37-41,52-53H,17,21-25,46H2,1-9H3,(H,47,54)(H,48,55);10-17,20,25-26,30,33,36-40,52-53H,18-19,21-24H2,1-9H3,(H,47,54)(H,48,55);9-11,14-16,22-23,27-28,31-35,46H,12-13,17-21,40H2,1-8H3,(H,41,47)(H,42,48)/t28-,29-,34+,35-,38-,39-,40-,41+,42-;26-,27-,32+,34-,37-,38-,39-,40+,41-;25-,26-,30+,33-,36-,37-,38-,39+,40-;22-,23-,27+,28+,31-,32-,33-,34+,35-/m0000/s1
InChIKeyBNGNLIZBLTZITH-WQHHCAAFSA-N
MW3048.05 g/mol
LogP17.94
Rot. Bonds57

About (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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 157401880) has the molecular formula C174H249FN24O22 and a molecular weight of 3048.05 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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 CID157401880
Molecular FormulaC174H249FN24O22
Molecular Weight3048.05 g/mol
Exact Mass3045.91
IUPAC Name(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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
SMILESCCOc1c(CN2O[C@@H](CN)[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](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CN)[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]2CCN(C)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)cc(F)cc1-c1cc(C(=O)N[C@@H](Cc2ccccn2)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](Cc2cccc(N)c2)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C46H66N6O5.C45H64N6O6.C44H61FN6O6.C39H58N6O5/c1-10-56-43-31(26-52-42(41(29(3)53)40(25-47)57-52)45(55)49-39-24-34-23-38(28(39)2)46(34,4)5)17-14-18-37(43)32-20-33(22-36(21-32)51(8)9)44(54)48-35(27-50(6)7)19-30-15-12-11-13-16-30;1-26-37-21-32(45(37,3)4)22-38(26)48-44(55)41-40(27(2)53)39(25-52)57-51(41)23-29-13-11-15-36(42(29)56-9)30-18-31(20-35(19-30)50(7)8)43(54)47-34(24-49(5)6)17-28-12-10-14-33(46)16-28;1-25-36-18-30(44(36,3)4)19-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)22-29-15-31(45)20-35(41(29)56-9)27-14-28(17-34(16-27)50(7)8)42(54)47-33(23-49(5)6)21-32-12-10-11-13-46-32;1-22-31-17-27(39(31,3)4)18-32(22)42-38(48)35-34(23(2)46)33(19-40)50-45(35)20-24-10-9-11-30(36(24)49-8)25-14-26(16-29(15-25)43(5)6)37(47)41-28-12-13-44(7)21-28/h11-18,20-22,28-29,34-35,38-42,53H,10,19,23-27,47H2,1-9H3,(H,48,54)(H,49,55);10-16,18-20,26-27,32,34,37-41,52-53H,17,21-25,46H2,1-9H3,(H,47,54)(H,48,55);10-17,20,25-26,30,33,36-40,52-53H,18-19,21-24H2,1-9H3,(H,47,54)(H,48,55);9-11,14-16,22-23,27-28,31-35,46H,12-13,17-21,40H2,1-8H3,(H,41,47)(H,42,48)/t28-,29-,34+,35-,38-,39-,40-,41+,42-;26-,27-,32+,34-,37-,38-,39-,40+,41-;25-,26-,30+,33-,36-,37-,38-,39+,40-;22-,23-,27+,28+,31-,32-,33-,34+,35-/m0000/s1
InChIKeyBNGNLIZBLTZITH-WQHHCAAFSA-N
XLogP17.94
TPSA557.85 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds57
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003048.05
LogP ≤ 517.94
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Analyze (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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 157401880) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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 CCOc1c(CN2O[C@@H](CN)[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](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CN)[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]2CCN(C)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)cc(F)cc1-c1cc(C(=O)N[C@@H](Cc2ccccn2)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](Cc2cccc(N)c2)CN(C)C)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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 BNGNLIZBLTZITH-WQHHCAAFSA-N. The full InChI is InChI=1S/C46H66N6O5.C45H64N6O6.C44H61FN6O6.C39H58N6O5/c1-10-56-43-31(26-52-42(41(29(3)53)40(25-47)57-52)45(55)49-39-24-34-23-38(28(39)2)46(34,4)5)17-14-18-37(43)32-20-33(22-36(21-32)51(8)9)44(54)48-35(27-50(6)7)19-30-15-12-11-13-16-30;1-26-37-21-32(45(37,3)4)22-38(26)48-44(55)41-40(27(2)53)39(25-52)57-51(41)23-29-13-11-15-36(42(29)56-9)30-18-31(20-35(19-30)50(7)8)43(54)47-34(24-49(5)6)17-28-12-10-14-33(46)16-28;1-25-36-18-30(44(36,3)4)19-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)22-29-15-31(45)20-35(41(29)56-9)27-14-28(17-34(16-27)50(7)8)42(54)47-33(23-49(5)6)21-32-12-10-11-13-46-32;1-22-31-17-27(39(31,3)4)18-32(22)42-38(48)35-34(23(2)46)33(19-40)50-45(35)20-24-10-9-11-30(36(24)49-8)25-14-26(16-29(15-25)43(5)6)37(47)41-28-12-13-44(7)21-28/h11-18,20-22,28-29,34-35,38-42,53H,10,19,23-27,47H2,1-9H3,(H,48,54)(H,49,55);10-16,18-20,26-27,32,34,37-41,52-53H,17,21-25,46H2,1-9H3,(H,47,54)(H,48,55);10-17,20,25-26,30,33,36-40,52-53H,18-19,21-24H2,1-9H3,(H,47,54)(H,48,55);9-11,14-16,22-23,27-28,31-35,46H,12-13,17-21,40H2,1-8H3,(H,41,47)(H,42,48)/t28-,29-,34+,35-,38-,39-,40-,41+,42-;26-,27-,32+,34-,37-,38-,39-,40+,41-;25-,26-,30+,33-,36-,37-,38-,39+,40-;22-,23-,27+,28+,31-,32-,33-,34+,35-/m0000/s1.
What are the key properties of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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 3048.05 g/mol, XLogP of 17.94, 57 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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-[[(2S)-1-(3-aminophenyl)-3-(dimethylamino)propan-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-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-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 157401880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).