(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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

C172H249N23O24 — CID 158199363

IUPAC(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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
SMILESCOc1c(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](CN2CCCC2)[C@H](O)c2ccccc2)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)NCC(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](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](CN(C)C)C(=O)N2CCCC2)cc(N(C)C)c1
InChIInChI=1S/C47H66N6O6.C44H62N6O6.C43H64N6O7.C38H57N5O5/c1-28-37-23-34(47(37,3)4)24-38(28)49-46(57)42-41(29(2)54)40(25-48)59-53(42)26-31-16-13-17-36(44(31)58-7)32-20-33(22-35(21-32)51(5)6)45(56)50-39(27-52-18-11-12-19-52)43(55)30-14-9-8-10-15-30;1-26-36-20-31(44(36,3)4)21-37(26)47-43(54)40-39(27(2)52)38(25-51)56-50(40)23-28-13-12-15-35(41(28)55-9)29-17-30(19-34(18-29)49(7)8)42(53)46-33(24-48(5)6)22-32-14-10-11-16-45-32;1-25-33-20-30(43(33,3)4)21-34(25)44-41(53)38-37(26(2)51)36(24-50)56-49(38)22-27-13-12-14-32(39(27)55-9)28-17-29(19-31(18-28)47(7)8)40(52)45-35(23-46(5)6)42(54)48-15-10-11-16-48;1-21(2)19-40-36(45)26-13-25(14-28(15-26)42(7)8)29-12-10-11-24(35(29)47-9)20-43-34(33(23(4)44)32(18-39)48-43)37(46)41-31-17-27-16-30(22(31)3)38(27,5)6/h8-10,13-17,20-22,28-29,34,37-43,54-55H,11-12,18-19,23-27,48H2,1-7H3,(H,49,57)(H,50,56);10-19,26-27,31,33,36-40,51-52H,20-25H2,1-9H3,(H,46,53)(H,47,54);12-14,17-19,25-26,30,33-38,50-51H,10-11,15-16,20-24H2,1-9H3,(H,44,53)(H,45,52);10-15,21-23,27,30-34,44H,16-20,39H2,1-9H3,(H,40,45)(H,41,46)/t28-,29-,34+,37-,38-,39+,40-,41+,42-,43+;26-,27-,31+,33-,36-,37-,38-,39-,40-;25-,26-,30+,33-,34-,35+,36-,37-,38-;22-,23-,27+,30-,31-,32-,33-,34-/m0000/s1
InChIKeyGASYBJANOZDHGG-MOMXAODMSA-N
MW3023.02 g/mol
LogP17.18
Rot. Bonds56

About (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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 158199363) has the molecular formula C172H249N23O24 and a molecular weight of 3023.02 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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 CID158199363
Molecular FormulaC172H249N23O24
Molecular Weight3023.02 g/mol
Exact Mass3020.90
IUPAC Name(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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
SMILESCOc1c(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](CN2CCCC2)[C@H](O)c2ccccc2)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)NCC(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](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](CN(C)C)C(=O)N2CCCC2)cc(N(C)C)c1
InChIInChI=1S/C47H66N6O6.C44H62N6O6.C43H64N6O7.C38H57N5O5/c1-28-37-23-34(47(37,3)4)24-38(28)49-46(57)42-41(29(2)54)40(25-48)59-53(42)26-31-16-13-17-36(44(31)58-7)32-20-33(22-35(21-32)51(5)6)45(56)50-39(27-52-18-11-12-19-52)43(55)30-14-9-8-10-15-30;1-26-36-20-31(44(36,3)4)21-37(26)47-43(54)40-39(27(2)52)38(25-51)56-50(40)23-28-13-12-15-35(41(28)55-9)29-17-30(19-34(18-29)49(7)8)42(53)46-33(24-48(5)6)22-32-14-10-11-16-45-32;1-25-33-20-30(43(33,3)4)21-34(25)44-41(53)38-37(26(2)51)36(24-50)56-49(38)22-27-13-12-14-32(39(27)55-9)28-17-29(19-31(18-28)47(7)8)40(52)45-35(23-46(5)6)42(54)48-15-10-11-16-48;1-21(2)19-40-36(45)26-13-25(14-28(15-26)42(7)8)29-12-10-11-24(35(29)47-9)20-43-34(33(23(4)44)32(18-39)48-43)37(46)41-31-17-27-16-30(22(31)3)38(27,5)6/h8-10,13-17,20-22,28-29,34,37-43,54-55H,11-12,18-19,23-27,48H2,1-7H3,(H,49,57)(H,50,56);10-19,26-27,31,33,36-40,51-52H,20-25H2,1-9H3,(H,46,53)(H,47,54);12-14,17-19,25-26,30,33-38,50-51H,10-11,15-16,20-24H2,1-9H3,(H,44,53)(H,45,52);10-15,21-23,27,30-34,44H,16-20,39H2,1-9H3,(H,40,45)(H,41,46)/t28-,29-,34+,37-,38-,39+,40-,41+,42-,43+;26-,27-,31+,33-,36-,37-,38-,39-,40-;25-,26-,30+,33-,34-,35+,36-,37-,38-;22-,23-,27+,30-,31-,32-,33-,34-/m0000/s1
InChIKeyGASYBJANOZDHGG-MOMXAODMSA-N
XLogP17.18
TPSA569.13 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds56
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003023.02
LogP ≤ 517.18
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Analyze (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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 158199363) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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 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](CN2CCCC2)[C@H](O)c2ccccc2)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)NCC(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](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](CN(C)C)C(=O)N2CCCC2)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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 GASYBJANOZDHGG-MOMXAODMSA-N. The full InChI is InChI=1S/C47H66N6O6.C44H62N6O6.C43H64N6O7.C38H57N5O5/c1-28-37-23-34(47(37,3)4)24-38(28)49-46(57)42-41(29(2)54)40(25-48)59-53(42)26-31-16-13-17-36(44(31)58-7)32-20-33(22-35(21-32)51(5)6)45(56)50-39(27-52-18-11-12-19-52)43(55)30-14-9-8-10-15-30;1-26-36-20-31(44(36,3)4)21-37(26)47-43(54)40-39(27(2)52)38(25-51)56-50(40)23-28-13-12-15-35(41(28)55-9)29-17-30(19-34(18-29)49(7)8)42(53)46-33(24-48(5)6)22-32-14-10-11-16-45-32;1-25-33-20-30(43(33,3)4)21-34(25)44-41(53)38-37(26(2)51)36(24-50)56-49(38)22-27-13-12-14-32(39(27)55-9)28-17-29(19-31(18-28)47(7)8)40(52)45-35(23-46(5)6)42(54)48-15-10-11-16-48;1-21(2)19-40-36(45)26-13-25(14-28(15-26)42(7)8)29-12-10-11-24(35(29)47-9)20-43-34(33(23(4)44)32(18-39)48-43)37(46)41-31-17-27-16-30(22(31)3)38(27,5)6/h8-10,13-17,20-22,28-29,34,37-43,54-55H,11-12,18-19,23-27,48H2,1-7H3,(H,49,57)(H,50,56);10-19,26-27,31,33,36-40,51-52H,20-25H2,1-9H3,(H,46,53)(H,47,54);12-14,17-19,25-26,30,33-38,50-51H,10-11,15-16,20-24H2,1-9H3,(H,44,53)(H,45,52);10-15,21-23,27,30-34,44H,16-20,39H2,1-9H3,(H,40,45)(H,41,46)/t28-,29-,34+,37-,38-,39+,40-,41+,42-,43+;26-,27-,31+,33-,36-,37-,38-,39-,40-;25-,26-,30+,33-,34-,35+,36-,37-,38-;22-,23-,27+,30-,31-,32-,33-,34-/m0000/s1.
What are the key properties of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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 3023.02 g/mol, XLogP of 17.18, 56 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-[[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-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,4S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-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-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-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 158199363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).